List of the populations of the various rotamers of 2-2-3-3-4-4-5-5-octafluoropentan-1-ol in Chloroform at 298.15 K calculatedat the ωb97xd/aug-ccpvdz level.

We followed the same procedure as for the NMR chemical shifts calculations for the other molecules. All the calculations can be found in DOI: 10.14469/hpc/9242. The shielding constant of CFCl3 is 195.6223 ppm. The chemical shifts of Shielding F3 and F4, F5 and F6 , F7 and F8 have to be arithmetically averaged.


Energy, population and shielding of the various non duplicated rotamers of 2-2-3-3-4-4-5-5-octafluoropentan-1-ol in Chloroform at 298.15 K calculated at the ωb97xd/aug-ccpvdz level.
Rotamer Energy Population Shielding F1 Shielding F2 Shielding F3 Shielding F4 Shielding F5 Shielding F6 Shielding F7 Shielding F8
1-1066.6739740.02982332.67339.4687319.53339.0775321.9381327.3935321.7705326.8805
2-1066.6742610.04029329.2611340.9845328.0452332.3174328.1963328.9464323.4477327.154
3-1066.6729080.00975332.6621339.4666319.5348339.0677321.9432327.387321.7849326.8836
5-1066.6725120.00644329.3055341.0248333.3801328.0621329.4989327.7427328.8296321.9566
6-1066.6725130.00644332.9588341.6135320.6961340.4271328.608328.919322.0128320.9213
7-1066.673760.02382341.613332.9585340.4315320.6917328.9212328.6108320.9207322.0134
8-1066.673760.02382332.3707340.359318.8212339.9462319.75330.0997322.4069324.7352
9-1066.6725740.00687340.3582332.3706339.9464318.821330.0993319.7506324.7353322.4071
10-1066.6725740.00687329.2612340.9845328.0452332.3174328.9463328.1963323.4477327.154
11-1066.6742610.04029332.5023342.0813324.7397333.199319.732331.4497329.3515320.46
12-1066.6725820.00693341.197330.2068332.3471326.4041331.5075319.8843324.4518325.0321
13-1066.6726390.00735332.2886340.215318.8625339.7158319.8126328.7456321.8323324.9151
14-1066.6726390.00735340.2147332.2888318.8628339.7156319.8127328.7455321.8323324.9153
15-1066.6729250.00992332.2505340.1684341.206320.4242327.8046326.4297321.2883329.5833
16-1066.6729260.00993332.2508340.1685320.4248341.2059326.4298327.8049329.5835321.2883
17-1066.6718960.00337340.6795330.106326.3163332.2361330.2227321.0868327.0352323.1636
18-1066.6718960.00337330.1064340.6792326.3164332.2361321.0868330.2228327.0352323.1635
19-1066.6738090.02508342.0212332.5692332.2807324.6797331.3026319.5156321.9426327.8827
20-1066.6738090.02508332.569342.0212324.6797332.2807319.5156331.3026327.8827321.9425
21-1066.6725820.00693330.2069341.197326.4042332.3471319.8842331.5077325.0319324.4519
22-1066.6719990.00376341.1486329.6084334.1049327.5142324.8218323.8625324.7952317.1302
23-1066.6720640.00402329.1493335.8499319.0919325.0217322.9673326.1547329.4142322.2898
24-1066.6720640.00402335.8498329.1496325.0216319.0919326.1547322.9672322.2898329.4142
25-1066.6719920.00373330.2657335.654323.5515317.5757327.1787316.2128324.3917324.2543
26-1066.6719920.00373335.6541330.2657323.5516317.5757316.2128327.1787324.3917324.2543
27-1066.6705930.00086340.8422329.2249332.4298324.4598328.667328.9595318.7327322.7391
28-1066.6705930.00086329.2247340.8421332.4299324.4602328.9595328.667318.7326322.7394
29-1066.6721860.00457335.6645330.1793323.2253317.6586317.3286325.4245326.6667322.8103
30-1066.6721860.00457330.1795335.6645317.6589323.2247325.4245317.3287322.8103326.6667
31-1066.6719990.00376341.1487329.6083334.1049327.5143323.8623324.822324.7952317.1302
32-1066.673120.01218329.801341.5268320.0866338.1931331.1977320.4333321.5979326.9366
33-1066.6736790.02188341.8948330.4777322.216336.9299329.8533321.1377320.4693327.5976
34-1066.674050.03229330.2519341.9029322.2471337.0006329.952320.9876320.4423327.4424
35-1066.6716440.00259335.8717329.3233324.8509318.268323.259325.5567323.6102327.7704
36-1066.6716440.00259329.3237335.8717318.2678324.8515325.5566323.2591327.7704323.6099
37-1066.6707250.00099329.4434341.1546327.3001335.0734324.4645324.2665316.2284322.375
38-1066.6707250.00099341.1546329.4433327.3001335.0732324.4642324.2667316.2283322.3751
39-1066.6714420.00209329.2188340.9613327.9472333.0559327.2143329.9596321.8729328.8353
40-1066.6714420.00209340.9613329.2188333.0559327.9472327.2144329.9596328.8353321.8729
41-1066.673120.01218341.5269329.8009338.1929320.0869320.4334331.1975326.9363321.5977
42-1066.6718540.00323341.5993329.8185339.9249320.9575316.9759327.4009321.8767314.9558
43-1066.6696830.00033340.6346328.6953334.3713325.4839328.7625329.888317.1713322.1381
44-1066.6696880.00033328.693340.632334.376325.4842329.8887328.7707317.1663322.1351
45-1066.6696710.00033328.7066340.6153325.4713334.3972329.8762328.7784322.1278317.1868
46-1066.6736630.02152333.0758342.4501332.5201325.7102321.7523320.2795327.9874322.3001
47-1066.6736630.02152333.0757342.4501325.7101332.5202320.2796321.7523322.3002327.9874
48-1066.6737160.02275333.1771342.4069325.9093332.2364321.6794321.0862323.5546325.9674
49-1066.6707590.00102328.6568335.5904318.7182321.353324.3895325.1414319.0148322.9077
50-1066.6707590.00102335.5904328.6566321.3531318.718325.1412324.3895322.9076319.015
51-1066.6718540.00323329.8186341.599320.9574339.925327.4009316.9758314.9558321.8769
54-1066.672040.00392342.4005332.2179334.3646326.701326.2235316.4307314.8112322.6269
56-1066.6733540.01556342.4078332.3006333.2231326.4549326.6026315.6169315.4473325.0051
57-1066.6733540.01556332.3006342.4078333.2231326.4549326.6026315.6169315.4473325.0051
58-1066.6737080.02256341.6358330.016339.2196320.8084316.842326.788323.9637315.5733
59-1066.6737080.02256330.016341.6358320.8084339.2196326.788316.842315.5733323.9637
60-1066.6704340.00073341.118329.9755326.342332.0682330.6006319.8207324.767323.9476
61-1066.6723580.00548332.7604342.1092324.7017332.8672318.8588331.988329.1731320.7106
62-1066.66910.00018335.8294328.2578320.0885322.4344325.8508324.3762317.2636322.2604
63-1066.6718850.00333332.1904340.3272320.0403341.1879326.2555328.4444329.4213321.376
64-1066.6718090.00308340.2976332.1721341.1437320.0143328.4327326.2234321.3825329.3824
65-1066.6710830.00144335.8944329.9068325.0989319.4963321.2945320.3347316.8843325.49
66-1066.6716870.00271329.9067335.8943319.4963325.099320.3347321.2945325.49316.8842
67-1066.6716870.00271332.2342340.6949340.4827319.0889327.122317.5141318.9644317.0263
68-1066.6731430.01247332.2339340.6952319.0889340.4826327.1218317.5147317.0267318.9641
69-1066.6731430.01247336.4759329.6891316.91322.4893333.5983317.2545320.9464329.8049
70-1066.66910.00018336.4758329.6891316.9098322.4897317.2548333.5982320.9463329.8049
71-1066.66910.00018328.2579335.8294322.434320.0887325.8506324.3761322.2603317.2638
72-1066.6694120.00025335.8167329.8702324.4645320.4141321.4255320.297316.3111323.1646
73-1066.6691060.00018328.2591335.8287320.0907322.4309325.8501324.376317.2651322.2598
74-1066.66910.00018328.2578335.8294320.0885322.4344324.3762325.8508317.2636322.2604
75-1066.6704520.00074330.1055335.5249317.2264323.4392316.177326.2528323.2721324.4601
77-1066.673230.01366340.6891332.1574340.5229319.2566326.7193317.6942319.668320.069
78-1066.6737860.02448332.551339.5003338.9597319.3579328.9212319.9237325.3907315.8755
79-1066.6737850.02446339.5003332.5509319.3573338.9604328.921319.9236315.8756325.3907
80-1066.6694120.00025329.87335.8168320.4142324.4645320.2972321.4256323.1648316.3112
81-1066.6730170.01093332.5146339.8596339.4734319.4189321.3475325.3183319.0892321.2841
82-1066.6697780.00037328.6157340.5666334.3045325.5486329.8566328.8085317.0321322.1287
83-1066.6730160.01092332.5147339.8596339.4733319.4189325.3183321.3475319.0892321.2841
84-1066.6724450.00600332.7433342.1728323.0294334.8278331.1064320.3765320.8589321.9149
85-1066.6724450.00600342.1728332.7433334.8275323.0296331.1064320.3763321.9148320.859
86-1066.6707350.00100330.4308341.4638325.9735332.673327.6586318.0708319.5561318.9867
87-1066.6707350.00100330.4307341.4638325.9735332.673318.0709327.6585319.5561318.9867
88-1066.6707350.00100341.4641330.4306332.6732325.9733318.0707327.6587318.9866319.5562
90-1066.6719620.00361340.4253332.0296340.9686320.6185324.0203323.7562316.6635325.9082
91-1066.6697790.00037340.5666328.6159334.3044325.5482328.8083329.8564317.0322322.1287
93-1066.6730220.01099336.4922329.1456315.6327323.8967319.0839323.0747325.8416323.5442
94-1066.6729670.01037336.5132329.0861323.8668315.5606323.0783319.0031323.5134325.8515
95-1066.6722450.00486333.0187338.7783319.4727338.2089319.5222326.8049315.9438321.6788
96-1066.6723120.00522339.115332.9676338.5277319.3246319.5698327.754322.0802315.7846
97-1066.6723120.00522336.3689329.5579322.3096315.942333.2387317.027328.2439322.5902
98-1066.6698270.00039329.5579336.3689322.3096315.942333.2387317.027328.2439322.5902
99-1066.6698270.00039335.8557329.3468318.6472324.8667322.3509326.7559328.8208322.6227
100-1066.6722650.00497335.8558329.3467324.8666318.6472322.3509326.7559322.6225328.8211
101-1066.6722650.00497341.5044330.5292332.9622325.9878326.9824318.0191322.0914320.0955
102-1066.670770.00104340.6457331.6423341.0301322.1179323.9749324.3143316.0343323.269
103-1066.6722650.00497330.5293341.5045325.9878332.9621326.9823318.0194320.0957322.0915
104-1066.6722660.00497330.5293341.5045332.9627325.9876318.0184326.9826322.0908320.0954
105-1066.67180.00305329.7581341.5548338.1364320.8647319.7329331.9831328.8375319.847
106-1066.67180.00305341.5548329.7581338.1364320.8647319.7329331.9831328.8375319.847
108-1066.672210.00469341.8841332.3965322.3744334.3191321.4425330.7557319.33320.6745
109-1066.672220.00474341.8837332.3989334.3195322.3701321.4412330.7571320.6752319.3343
110-1066.670770.00104331.6418340.6461322.1183341.0301323.9748324.3134323.2708316.0356
111-1066.6719880.00371333.2384342.4083325.9269332.1852320.9052320.5964323.0943325.3769
112-1066.6713580.00192340.8215330.0572326.1654332.4368332.2424321.0574326.9332315.1971
113-1066.6716610.00264329.6789340.9733321.6536336.7257331.7056321.1483321.5949320.5157
114-1066.6716610.00264340.9734329.6788336.7257321.6536331.7056321.1483320.5157321.5949
115-1066.6680580.00006337.7409328.1303333.1679322.2929316.5725329.3953315.0571317.0126
116-1066.6680590.00006328.1304337.741322.2929333.1681316.5729329.3952317.0122315.0569
117-1066.6713990.00200335.2683330.4966323.4134317.9709314.4861322.8639319.3375321.9039
118-1066.6713990.00200330.4971335.2678317.9708323.4136322.8638314.486321.9039319.3375
119-1066.6713990.00200335.268330.4968317.9708323.4135314.486322.8638321.9039319.3375
120-1066.6713580.00192330.0572340.8215326.1654332.4367332.2424321.0574326.9332315.1971
121-1066.6719990.00376332.2944341.9728322.4754334.1111321.5195330.8916319.3365320.8678
123-1066.6719990.00376341.9727332.2945334.1112322.4753330.8918321.5192320.8676319.3362
125-1066.673550.01911342.9055333.0233332.0258325.9086317.8541316.971321.4897319.8864
126-1066.6719480.00356329.641336.2594324.1264316.8452313.6503328.7778325.3989315.6576
127-1066.6713050.00181336.2529329.6433316.8736324.1287328.7687313.6928315.6446325.4
128-1066.6713050.00181335.5743330.1808323.4118317.6411327.9073317.3899326.2437314.7608
129-1066.6722560.00492330.1808335.5742317.6412323.4119327.9073317.3899314.7607326.2437
130-1066.6722560.00492341.0592330.2364326.265332.261319.5131326.5348319.8798321.4634
131-1066.6722570.00492330.2362341.0592332.2612326.2652319.5131326.5351321.4633319.8798
132-1066.669930.00043335.1941330.4452318.0194323.1801323.5982314.5529319.0111318.5088
133-1066.6720880.00413342.894333.1117332.1948325.8932317.8353318.05321.0343316.652
134-1066.6720890.00413333.1119342.8941325.893332.194318.0495317.8349316.6513321.0342
135-1066.6708390.00111330.3747341.6517323.5722337.465322.6871320.1081319.2141325.1278
136-1066.6708390.00111330.3743341.6519323.5718337.4653320.1079322.6869319.2144325.1274
137-1066.6708390.00111341.6514330.3749323.5721337.4652320.1084322.6867319.2143325.1274
138-1066.669930.00043335.1949330.4444323.1796318.0198314.553323.5984318.5087319.011
139-1066.669930.00043330.4437335.1957323.1796318.0201314.5529323.5985318.5088319.011
140-1066.669930.00043335.1957330.4437323.1796318.0201323.5985314.5529318.5088319.011
141-1066.671340.00188329.5278341.1147321.825335.9797331.558322.0847320.6008318.7256
142-1066.6700840.00050340.5759329.97332.045325.8689320.4273331.4128314.75325.0985
143-1066.6713420.00189341.112329.5324335.9786321.8284322.0798331.5575318.7306320.6001
144-1066.6714040.00201330.1195341.056332.4254326.2849319.6908331.8868315.4914325.6725
145-1066.6714040.00201341.0561330.1195332.4257326.2851331.8869319.6909315.4915325.6725
146-1066.6714040.00201330.1194341.0562326.2852332.4257319.6909331.887325.6726315.4914
147-1066.6697820.00037327.1998338.5784322.5969333.2023316.0584329.8031318.9183315.1736
148-1066.6697830.00037338.5779327.2333.2026322.5968329.8034316.0576315.175318.9192
149-1066.6697830.00037327.2338.5779333.2026322.5968329.8034316.0576315.175318.9192
150-1066.6697820.00037327.1999338.5782322.5969333.2027329.8031316.0579318.9185315.1741
151-1066.6700840.00050329.97340.5759325.8689332.045331.4128320.4273325.0985314.75
152-1066.6713810.00197340.9505329.6161319.1978339.1711318.4674319.0216320.9116316.8902
153-1066.6709350.00123336.216329.6523317.6271324.3208328.6247314.4754315.1465322.9532
154-1066.6709310.00123336.2163329.6516317.6262324.32314.4732328.6258315.1462322.9558
156-1066.6708860.00117335.4154330.2295323.7999317.8329316.0816327.4175324.9048315.1628
157-1066.6712560.00172330.2011335.4153317.6622323.745327.5502315.8993315.0749324.7707
158-1066.6706220.00089329.5222335.7864321.2675324.6885321.6954321.3843323.755316.6933
159-1066.6700410.00048329.9202335.6068317.5879323.1697327.2307316.9737314.3486324.2318
160-1066.6700430.00048335.6068329.9203323.1695317.5883316.9736327.2306324.2316314.3489
161-1066.6713810.00197340.9506329.6161339.1712319.1987319.0222318.4687316.8906320.911
162-1066.671340.00188329.2114336.5466320.715318.3806318.3811333.5537320.6677322.1964
165-1066.6713950.00199330.3401335.3175323.4585317.4858322.0416315.3173319.0609321.0808
166-1066.6713950.00199335.3175330.3401317.4858323.4585315.3173322.0416321.0808319.0609
167-1066.6696860.00033335.1482326.3764322.2701317.8982315.0844327.3147322.4921323.161
168-1066.6710560.00140336.5928329.4863322.3768316.555334.2402316.5503329.388320.8031
169-1066.6710580.00140329.4864336.593322.3786316.5561334.2397316.5541329.3879320.8014
170-1066.671340.00188336.5465329.2115318.3798320.7153333.5539318.381322.1964320.6677
171-1066.671340.00188329.2113336.5471320.7162318.3806333.5541318.3815320.6678322.1962
172-1066.672540.00663333.1384342.8344332.0041325.6941317.5242317.0975320.5138317.8843
173-1066.6716980.00274340.3758331.9351340.8717322.1417324.598324.2012316.3812324.4684
174-1066.6713360.00187341.1272329.4752336.0014321.6847322.0568331.5433318.6865320.6471
175-1066.6713360.00187329.4753341.1272336.0015321.6845322.0568331.5433318.6865320.6471
177-1066.6703470.00066341.6682331.5216338.8633320.6007325.5669313.1552311.6793315.5243
178-1066.6703470.00066331.5216341.6682338.8633320.6007325.5669313.1552311.6793315.5243
179-1066.6695390.00028328.3039334.2418318.3832322.8232317.4565325.5309323.3526318.0863
180-1066.6695390.00028328.304334.2417318.3828322.8235325.5309317.4564323.3529318.0862
181-1066.6725530.00672342.8341333.1388325.6921331.9992317.0951317.5401317.897320.5174
182-1066.6697970.00037341.329331.7828330.019315.9364324.5363315.7641322.7921326.588
183-1066.6720220.00385333.0325342.3864325.5862332.6696322.394320.925313.4622326.7682
184-1066.6720220.00385342.3865333.0324325.5863332.6696320.925322.394313.4623326.7682
185-1066.6720220.00385342.3864333.0322332.6701325.5866322.3938320.9255326.7686313.4632
186-1066.6703540.00067329.4579336.1162320.1849318.5484333.2587319.3099319.3486321.2305
187-1066.6722380.00483341.8052331.9041334.5087318.8348321.1648331.184320.4978322.3208
188-1066.6726640.00755341.7999331.8731334.4037318.815331.124321.2317320.559322.3162
189-1066.6697520.00036331.8889341.3039316.0574329.9982315.825324.5741326.5703322.8596
190-1066.6697970.00037341.3291331.7828315.9363330.019324.5362315.764326.588322.7922
191-1066.6692430.00021341.227328.3013331.9563321.7828327.2331314.0924317.3731312.2573
192-1066.6727260.00805328.9955336.5767315.2812324.1957314.3496320.1349321.5469320.2337
193-1066.672720.00800336.578328.9968315.2987324.1977320.1285314.3697321.5411320.2263
194-1066.670640.00090333.0557341.2164319.9904335.1328314.3071327.1272316.3749323.294
195-1066.670640.00090341.2164333.0557335.1328319.9904314.3071327.1272323.294316.3749
196-1066.6698690.00040341.2994331.5615315.6253329.547315.7628324.4803325.1901323.9319
197-1066.6698690.00040331.5619341.2991315.6261329.5466315.7628324.4805325.1902323.9319
198-1066.6692430.00021328.3014341.2267321.7826331.956314.0928327.233312.2575317.3733
199-1066.6692430.00021341.2268328.3015331.9561321.7827314.0927327.233317.3732312.2574
200-1066.6663140.00001334.6338331.0256317.6841321.0936314.5616322.1011319.0882314.8878
201-1066.6683510.00008334.8821331.0206316.7337314.8441318.6291316.4331316.647324.7077
202-1066.6663010.00001331.0266334.6329321.0939317.6852314.5617322.0998314.8899319.0862
203-1066.6710590.00140336.5715328.8644315.3243324.1756320.4876315.2551321.1482317.0249
204-1066.6698450.00039330.334340.9881319.6088339.611326.9281318.0716321.5061319.54
205-1066.6698450.00039330.3348340.9879339.6112319.6087326.928318.0715319.5399321.5063
206-1066.669460.00026332.8594341.2274335.4189320.7456327.2796315.8277320.1989316.4235
207-1066.669460.00026341.2261332.8598320.745335.4186315.8274327.2794316.4227320.1976
210-1066.6683550.00008334.8853331.023314.8422316.7292318.6276316.4292324.7103316.6492
211-1066.6683510.00008331.0206334.8823314.8439316.7338316.4331318.6289324.7074316.6471
212-1066.6693120.00022342.536328.4116333.7367324.61320.5867328.5081324.5232316.783
213-1066.6717010.00275336.4058329.2669316.2822324.0554322.7209319.7147326.6734313.8687
214-1066.6717020.00275336.4066329.2673316.2845324.0546319.7133322.7213326.6731313.87
215-1066.6703380.00066329.4059336.1558318.4053320.2272319.3795333.1671321.1863319.2813
216-1066.6703380.00066336.1558329.4059318.4053320.2272319.3795333.1671321.1863319.2813
217-1066.6695640.00029342.2888327.4234333.4638324.313328.6939318.9333324.3736319.579
218-1066.6695640.00029342.2887327.4234333.4638324.313318.9333328.6941324.3737319.5792
219-1066.6682110.00007327.678334.682318.1259322.4222316.6534326.2172323.8439318.2817
220-1066.6682120.00007334.682327.678322.4222318.1259326.2171316.6533318.282323.8437
222-1066.6675130.00003340.4081334.9505327.8776315.2501323.9719317.7686321.2268314.6252
223-1066.669270.00021342.5168328.3678333.7084324.6474328.4566320.6243324.5891316.684
224-1066.6693120.00022328.4116342.5361324.6101333.7367320.5865328.5079316.7829324.5232
225-1066.6675610.00004332.9205341.4443313.7729325.5476318.6003324.626317.0313321.9307
227-1066.6675560.00004341.4445332.9207313.7739325.5484318.6009324.6269317.0312321.9304
228-1066.667560.00004332.9207341.4441325.5478313.7731324.6262318.6004321.9308317.0312
229-1066.6674990.00003340.4085334.9383327.8835315.2449317.7602323.9623321.2391314.6249
231-1066.6675130.00003334.9505340.4081327.8776315.2501323.9719317.7686321.2268314.6252
232-1066.6685890.00011334.4685327.335318.2795322.4521316.7425323.1703313.8799319.7156
233-1066.6663130.00001328.6204337.0656314.5054312.6365319.9785323.3426314.219321.6485
234-1066.6678440.00005342.2433328.1554333.4173324.1843320.2583328.7973324.628316.1812
235-1066.6678440.00005328.1554342.2433324.1844333.4173320.2582328.7974316.1814324.628
236-1066.6685970.00011332.0425341.2992330.1268315.5386325.3386315.4942322.9774326.2309
237-1066.6685970.00011341.2992332.0425330.1268315.5386315.4942325.3386322.9774326.2309
238-1066.6665170.00001335.5826330.0526319.2402318.2775310.7794320.7783309.0428315.0501
239-1066.6665170.00001335.5825330.0527319.2403318.2775320.7782310.7792309.0433315.0499
240-1066.6683780.00008340.9372330.3855319.6445339.5995318.9791327.2278322.7479317.0265
241-1066.6683770.00008330.3856340.9373319.6444339.5995318.9791327.2277322.7478317.0266
242-1066.6675310.00003327.5891334.6498313.7216311.6469324.1642320.2112316.81322.2085
243-1066.6675310.00003327.5889334.6497313.7217311.6467320.211324.1639316.81322.2085
Average335.179392336.7111537327.3155206328.7902673324.282765323.4742257322.1406966 322.9919286