dibenzothiophene+OH C12H8OS
A2_606c11e73b · SMILES Oc1ccc2sc3ccccc3c2c1 · InChIKey XCIQGLJEEKGMRM-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 | 95.2 | 112.9 | +17.7 |
| 2 | 114.1 | 129.1 | +14.9 |
| 3 | 178.9 | 185.9 | +7.1 |
| 4 | 188.9 | 201.1 | +12.2 |
| 5 | 267.3 | 278.6 | +11.3 |
| 6 | 331.6 | 349.8 | +18.2 |
| 7 | 351.3 | 379.7 | +28.5 |
| 8 | 370.8 | 386.7 | +15.9 |
| 9 | 383.2 | 423.6 | +40.5 |
| 10 | 421.3 | 427.2 | +5.9 |
| 11 | 432.5 | 446.6 | +14.1 |
| 12 | 442.1 | 455.6 | +13.5 |
| 13 | 497.5 | 505.0 | +7.5 |
| 14 | 521.1 | 526.9 | +5.8 |
| 15 | 524.6 | 539.5 | +15.0 |
| 16 | 621.5 | 638.2 | +16.7 |
| 17 | 638.3 | 643.8 | +5.5 |
| 18 | 664.0 | 671.4 | +7.4 |
| 19 | 707.9 | 726.4 | +18.5 |
| 20 | 718.1 | 731.4 | +13.3 |
| 21 | 741.9 | 757.8 | +15.9 |
| 22 | 750.1 | 759.6 | +9.5 |
| 23 | 774.8 | 790.2 | +15.4 |
| 24 | 823.3 | 846.9 | +23.6 |
| 25 | 836.1 | 862.4 | +26.3 |
| 26 | 867.0 | 894.0 | +26.9 |
| 27 | 912.3 | 921.9 | +9.6 |
| 28 | 936.7 | 972.3 | +35.6 |
| 29 | 945.2 | 978.3 | +33.1 |
| 30 | 978.0 | 1010.0 | +31.9 |
| 31 | 1032.7 | 1041.0 | +8.3 |
| 32 | 1055.0 | 1067.0 | +12.0 |
| 33 | 1083.8 | 1094.5 | +10.8 |
| 34 | 1100.4 | 1116.9 | +16.6 |
| 35 | 1160.9 | 1168.3 | +7.3 |
| 36 | 1165.2 | 1172.2 | +6.9 |
| 37 | 1195.0 | 1191.8 | -3.2 |
| 38 | 1209.0 | 1221.3 | +12.4 |
| 39 | 1247.2 | 1258.4 | +11.2 |
| 40 | 1272.8 | 1277.7 | +4.9 |
| 41 | 1305.5 | 1304.3 | -1.2 |
| 42 | 1358.9 | 1325.3 | -33.6 |
| 43 | 1365.8 | 1354.5 | -11.3 |
| 44 | 1384.4 | 1387.3 | +2.9 |
| 45 | 1475.9 | 1490.7 | +14.7 |
| 46 | 1485.9 | 1499.3 | +13.3 |
| 47 | 1519.6 | 1537.8 | +18.2 |
| 48 | 1521.2 | 1547.2 | +26.0 |
| 49 | 1617.0 | 1650.5 | +33.5 |
| 50 | 1633.6 | 1668.7 | +35.0 |
| 51 | 1650.5 | 1689.8 | +39.2 |
| 52 | 1663.6 | 1706.9 | +43.3 |
| 53 | 3171.3 | 3216.0 | +44.7 |
| 54 | 3184.1 | 3227.2 | +43.2 |
| 55 | 3192.1 | 3235.5 | +43.4 |
| 56 | 3201.2 | 3244.1 | +43.0 |
| 57 | 3203.2 | 3246.2 | +43.1 |
| 58 | 3213.4 | 3256.2 | +42.8 |
| 59 | 3222.5 | 3264.9 | +42.4 |
| 60 | 3751.6 | 3791.1 | +39.5 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-03 02:40:52 → 2026-10-03 03:56:41, 4549 s, peak 4.43 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest