dibenzothiophene+OH C12H8OS
A2_dbde9db548 · SMILES Oc1cccc2sc3ccccc3c12 · InChIKey WMULKBIXKMJJBM-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 | 88.7 | 104.7 | +16.0 |
| 2 | 118.6 | 128.3 | +9.7 |
| 3 | 200.3 | 208.5 | +8.2 |
| 4 | 216.8 | 232.7 | +15.9 |
| 5 | 226.8 | 239.0 | +12.2 |
| 6 | 302.3 | 317.0 | +14.7 |
| 7 | 349.6 | 354.9 | +5.3 |
| 8 | 372.3 | 405.3 | +33.0 |
| 9 | 401.3 | 437.2 | +35.9 |
| 10 | 430.8 | 441.1 | +10.3 |
| 11 | 439.4 | 451.2 | +11.8 |
| 12 | 498.7 | 507.7 | +9.0 |
| 13 | 500.7 | 515.5 | +14.7 |
| 14 | 544.2 | 553.6 | +9.4 |
| 15 | 572.0 | 577.2 | +5.2 |
| 16 | 573.2 | 586.7 | +13.4 |
| 17 | 580.6 | 599.5 | +18.9 |
| 18 | 673.2 | 679.5 | +6.3 |
| 19 | 714.6 | 725.6 | +11.1 |
| 20 | 716.4 | 734.1 | +17.7 |
| 21 | 749.0 | 763.3 | +14.3 |
| 22 | 764.8 | 783.4 | +18.6 |
| 23 | 777.3 | 785.5 | +8.1 |
| 24 | 782.9 | 800.7 | +17.8 |
| 25 | 846.2 | 875.6 | +29.4 |
| 26 | 873.2 | 891.8 | +18.6 |
| 27 | 930.8 | 945.5 | +14.7 |
| 28 | 944.4 | 971.5 | +27.1 |
| 29 | 947.3 | 988.3 | +41.0 |
| 30 | 984.6 | 1016.5 | +31.9 |
| 31 | 1018.4 | 1026.8 | +8.4 |
| 32 | 1056.3 | 1067.2 | +10.9 |
| 33 | 1088.0 | 1101.3 | +13.3 |
| 34 | 1110.4 | 1122.5 | +12.1 |
| 35 | 1160.7 | 1172.5 | +11.7 |
| 36 | 1172.1 | 1191.9 | +19.8 |
| 37 | 1194.9 | 1195.3 | +0.4 |
| 38 | 1197.8 | 1197.7 | -0.0 |
| 39 | 1246.0 | 1256.9 | +10.9 |
| 40 | 1292.6 | 1302.7 | +10.0 |
| 41 | 1320.7 | 1317.9 | -2.8 |
| 42 | 1346.2 | 1338.8 | -7.4 |
| 43 | 1362.2 | 1341.6 | -20.6 |
| 44 | 1374.5 | 1375.9 | +1.3 |
| 45 | 1465.9 | 1480.6 | +14.7 |
| 46 | 1497.8 | 1510.6 | +12.8 |
| 47 | 1504.6 | 1523.5 | +18.9 |
| 48 | 1528.6 | 1552.5 | +23.9 |
| 49 | 1616.0 | 1649.2 | +33.3 |
| 50 | 1629.7 | 1665.1 | +35.5 |
| 51 | 1648.0 | 1685.4 | +37.4 |
| 52 | 1657.1 | 1702.2 | +45.2 |
| 53 | 3169.4 | 3213.6 | +44.1 |
| 54 | 3186.3 | 3229.4 | +43.2 |
| 55 | 3197.6 | 3240.8 | +43.1 |
| 56 | 3198.3 | 3241.6 | +43.2 |
| 57 | 3209.8 | 3252.6 | +42.8 |
| 58 | 3215.8 | 3258.9 | +43.0 |
| 59 | 3247.5 | 3291.0 | +43.5 |
| 60 | 3745.9 | 3786.0 | +40.1 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-15 00:44:42 → 2026-10-15 05:18:14, 16409 s, peak 4.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest