The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes

DOI: 10.14469/hpc/6624 Metadata

Created: 2020-01-03 20:08

Last modified: 2020-03-11 13:10

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Kekule mode force constants (mDyne/A) at various basis set levels.

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10.14469/hpc/6626 Benzene 5A1g UCCSD/Def2-SVP Kekule B2u mode = 1600 cm-1
10.14469/hpc/6630 Benzene 5A1g ROCCSD/Def2-SVP Kekule mode =1599 cm-1
10.14469/hpc/6632 Benzene 7A1g UCCSD/Def2-SVP Kekule B2u mode = 1361 cm-1
10.14469/hpc/6623 Benzene 1A1g CCSD/Def2-SVP, Kekule B2u mode 1337 cm-1
10.14469/hpc/6635 CBD Quintet Kekule B2g vibration 1192 cm-1
10.14469/hpc/6634 CBD Triplet Kekule B2g vibration 1422 cm-1
10.14469/hpc/6637 COD 3Ag Triplet B2g vibration 1777 cm-1
10.14469/hpc/6639 COD 7A1g Def2-SVP Heptet (two paired, six unpaired electrons) B2g vibration 1637 cm-1
10.14469/hpc/6640 COD 9B1g Def2-SVP Nonet (eight unpaired electrons) B2g vibration 1440 cm-1
10.14469/hpc/6643 CBD 3A1g Triplet CCSD(T)/Def2-SVP Kekule B2g vibration 1395cm-1 Eu 1364 (two paired, two unpaired electrons)
10.14469/hpc/6644 CBD 5B1g Quintet CCSD(T)/Def2-TZVPP Kekule mode B2g 1176 cm-1
10.14469/hpc/6646 Benzene 1A1g CCSD/Def2-TZVPP Kekule B2u mode = 1309 cm-1
10.14469/hpc/6648 COT Dication Singlet CCSD/Def2-SVP B2g vibration 1750 cm-1 (six paired electrons)
10.14469/hpc/6647 Benzene 1A1g CCSD(T)/Def2-SVP Kekule B2u mode = 1359 cm-1
10.14469/hpc/6652 CBD Singlet Di-anion CCSD/Def2-SVP Kekule mode B2g 1283 cm-1
10.14469/hpc/6653 CBD Singlet Di-anion CCSD(T)/Def2-SVP Kekule mode B2g 1258 cm-1
10.14469/hpc/6663 COT Dication Quintet UCCSD/Def2-SVP B2g vibration 1702 cm-1 (two paired electrons, four unpaired electrons)
10.14469/hpc/6669 Benzene 5A1g UCCSD/Def2-TZVPP Kekule mode =1572 cm-1
10.14469/hpc/6671 CBD 3A1g Triplet UCCSD/Def2-TZVPP Kekule B2g vibration 1392 cm-1 (two paired, two unpaired electrons)
10.14469/hpc/6672 CBD 3A1g Triplet UCCSD(T)/Def2-TZVPP Kekule B2g vibration 1360 cm-1 (two paired, two unpaired electrons) Eu 1343
10.14469/hpc/6673 COT Dication Singlet CCSD(T)/Def2-SVP B2g vibration 1707 cm-1 (six paired electrons)
10.14469/hpc/6636 CBD 5B1g Quintet Def2-TZVPP Kekule mode B2g 1177 cm-1
10.14469/hpc/6676 CBD Singlet Di-anion CCSD/Def2-TZVPP Kekule mode B2g 1216 cm-1
10.14469/hpc/6675 COT Dication Septet UCCSD/Def2-SVP B2g vibration 1460 cm-1 (six unpaired electrons)
10.14469/hpc/6677 COT 9B1g UCCSD(T)/Def2-SVP Nonet (eight unpaired electrons) B2g vibration 1421 cm-1
10.14469/hpc/6679 CBD Singlet Di-anion CCSD(T)/Def2-TZVPP Kekule mode B2g 1187 cm-1
10.14469/hpc/6695 COT singlet di-anion CCSD/Def2-SVP 1731
10.14469/hpc/6698 COT quintet di-anion CCSD/Def2-SVP 1642
10.14469/hpc/6920 CBD Di-cation Singlet 1A1g CCSD(T)/Def2-TZVPP Kekule mode B2g 1383 cm-1
10.14469/hpc/6924 CBD Di-cation Singlet 1A1g CCSD/Def2-SVP Kekule 1445 cm-1
10.14469/hpc/6925 CBD Di-cation Triplet 3B1g CCSD/Def2-SVP Kekule mode B2g -2280 cm-1
10.14469/hpc/6927 CBD Di-cation Triplet 3A1g CCSD/Def2-SVP Kekule -2267 cm-1
10.14469/hpc/6933 CBD Di-cation Triplet 3A1g CCSD/Def2-TZVPP Kekule -2171 cm-1
10.14469/hpc/6944 CBD Di-cation Triplet 3B1g CCSD/Def2-TZVPP Kekule mode B2g -2195 cm-1