dibenzothiophene+OH C12H8OS
A2_d3535ed84a · SMILES Oc1cccc2c1sc1ccccc12 · InChIKey SUBWJLQUFMWZRI-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 | 71.0 | 92.2 | +21.2 |
| 2 | 112.6 | 134.1 | +21.5 |
| 3 | 156.2 | 192.8 | +36.7 |
| 4 | 186.9 | 203.7 | +16.7 |
| 5 | 227.4 | 270.9 | +43.5 |
| 6 | 264.1 | 294.4 | +30.2 |
| 7 | 282.1 | 315.9 | +33.8 |
| 8 | 311.6 | 317.6 | +5.9 |
| 9 | 416.3 | 421.9 | +5.5 |
| 10 | 433.7 | 447.5 | +13.8 |
| 11 | 449.2 | 453.5 | +4.3 |
| 12 | 493.9 | 501.0 | +7.2 |
| 13 | 501.3 | 518.7 | +17.5 |
| 14 | 535.1 | 545.0 | +9.9 |
| 15 | 536.2 | 549.8 | +13.6 |
| 16 | 588.7 | 593.3 | +4.6 |
| 17 | 612.2 | 626.6 | +14.4 |
| 18 | 667.2 | 674.6 | +7.4 |
| 19 | 712.9 | 722.5 | +9.6 |
| 20 | 713.6 | 735.3 | +21.6 |
| 21 | 738.4 | 757.5 | +19.1 |
| 22 | 767.1 | 775.9 | +8.8 |
| 23 | 768.1 | 781.1 | +13.1 |
| 24 | 801.1 | 821.5 | +20.4 |
| 25 | 868.8 | 894.2 | +25.4 |
| 26 | 882.0 | 908.2 | +26.2 |
| 27 | 923.3 | 931.2 | +7.9 |
| 28 | 938.7 | 973.9 | +35.2 |
| 29 | 958.2 | 992.9 | +34.8 |
| 30 | 980.0 | 1013.3 | +33.3 |
| 31 | 1054.2 | 1066.2 | +12.0 |
| 32 | 1061.5 | 1075.8 | +14.3 |
| 33 | 1071.9 | 1083.7 | +11.8 |
| 34 | 1123.1 | 1135.3 | +12.2 |
| 35 | 1125.4 | 1138.5 | +13.1 |
| 36 | 1165.0 | 1172.1 | +7.1 |
| 37 | 1195.2 | 1189.4 | -5.9 |
| 38 | 1197.5 | 1194.3 | -3.2 |
| 39 | 1232.4 | 1251.6 | +19.2 |
| 40 | 1287.0 | 1290.5 | +3.4 |
| 41 | 1331.9 | 1320.4 | -11.5 |
| 42 | 1355.0 | 1330.5 | -24.6 |
| 43 | 1364.3 | 1361.3 | -3.0 |
| 44 | 1377.7 | 1381.1 | +3.5 |
| 45 | 1462.0 | 1476.5 | +14.5 |
| 46 | 1498.4 | 1509.7 | +11.3 |
| 47 | 1506.6 | 1525.9 | +19.3 |
| 48 | 1534.9 | 1557.5 | +22.7 |
| 49 | 1618.7 | 1652.3 | +33.6 |
| 50 | 1632.4 | 1667.9 | +35.5 |
| 51 | 1649.9 | 1687.3 | +37.4 |
| 52 | 1656.7 | 1701.8 | +45.1 |
| 53 | 3187.1 | 3230.3 | +43.3 |
| 54 | 3192.3 | 3235.3 | +43.0 |
| 55 | 3195.5 | 3238.8 | +43.2 |
| 56 | 3204.8 | 3248.0 | +43.2 |
| 57 | 3208.6 | 3251.0 | +42.4 |
| 58 | 3214.6 | 3257.2 | +42.6 |
| 59 | 3220.9 | 3263.5 | +42.6 |
| 60 | 3751.5 | 3789.2 | +37.6 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-14 06:51:30 → 2026-10-14 11:31:31, 16800 s, peak 4.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest