dibenzothiophene+OH C12H8OS
A2_761a97450a · SMILES Oc1ccc2c(c1)sc1ccccc12 · InChIKey SXNYODKATBMTHV-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 78.5 | 91.5 | +13.0 |
| 2 | 134.4 | 145.4 | +11.0 |
| 3 | 185.8 | 192.0 | +6.2 |
| 4 | 208.3 | 219.5 | +11.1 |
| 5 | 223.2 | 236.9 | +13.8 |
| 6 | 337.8 | 343.6 | +5.8 |
| 7 | 346.3 | 360.3 | +14.0 |
| 8 | 362.4 | 403.7 | +41.4 |
| 9 | 397.7 | 436.0 | +38.4 |
| 10 | 436.3 | 443.9 | +7.7 |
| 11 | 436.7 | 446.7 | +10.0 |
| 12 | 444.1 | 453.6 | +9.5 |
| 13 | 499.7 | 505.4 | +5.7 |
| 14 | 536.2 | 544.6 | +8.4 |
| 15 | 539.4 | 552.8 | +13.5 |
| 16 | 582.7 | 587.3 | +4.6 |
| 17 | 607.0 | 622.4 | +15.4 |
| 18 | 693.5 | 700.4 | +6.9 |
| 19 | 709.5 | 730.0 | +20.5 |
| 20 | 725.9 | 733.0 | +7.1 |
| 21 | 741.1 | 757.3 | +16.3 |
| 22 | 757.3 | 765.5 | +8.3 |
| 23 | 770.9 | 785.2 | +14.3 |
| 24 | 820.1 | 841.4 | +21.3 |
| 25 | 833.8 | 851.7 | +17.9 |
| 26 | 867.0 | 888.3 | +21.3 |
| 27 | 914.1 | 927.8 | +13.6 |
| 28 | 934.9 | 966.4 | +31.5 |
| 29 | 946.9 | 974.5 | +27.6 |
| 30 | 976.5 | 1008.6 | +32.1 |
| 31 | 1014.4 | 1022.8 | +8.4 |
| 32 | 1054.6 | 1064.8 | +10.2 |
| 33 | 1076.8 | 1086.4 | +9.6 |
| 34 | 1093.4 | 1108.6 | +15.2 |
| 35 | 1154.4 | 1158.1 | +3.6 |
| 36 | 1162.8 | 1167.3 | +4.5 |
| 37 | 1194.8 | 1188.3 | -6.5 |
| 38 | 1208.3 | 1220.8 | +12.5 |
| 39 | 1253.5 | 1256.2 | +2.8 |
| 40 | 1294.6 | 1301.0 | +6.4 |
| 41 | 1326.9 | 1319.4 | -7.5 |
| 42 | 1347.3 | 1336.7 | -10.5 |
| 43 | 1363.4 | 1361.6 | -1.8 |
| 44 | 1382.0 | 1365.8 | -16.2 |
| 45 | 1466.9 | 1480.7 | +13.8 |
| 46 | 1492.7 | 1506.4 | +13.7 |
| 47 | 1510.7 | 1526.9 | +16.3 |
| 48 | 1531.1 | 1556.5 | +25.4 |
| 49 | 1619.4 | 1651.9 | +32.6 |
| 50 | 1630.5 | 1664.9 | +34.5 |
| 51 | 1650.8 | 1689.8 | +39.1 |
| 52 | 1662.2 | 1705.6 | +43.4 |
| 53 | 3178.8 | 3222.9 | +44.1 |
| 54 | 3184.2 | 3227.6 | +43.4 |
| 55 | 3191.6 | 3235.2 | +43.6 |
| 56 | 3194.8 | 3237.1 | +42.3 |
| 57 | 3202.7 | 3245.7 | +43.0 |
| 58 | 3212.6 | 3255.3 | +42.7 |
| 59 | 3222.7 | 3265.2 | +42.5 |
| 60 | 3749.6 | 3788.9 | +39.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 09:35:15 → 2026-10-12 11:24:05, 6529 s, peak 4.21 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest