dibenzothiophene+SH C12H8S2
A2_442dbe2a98 · SMILES Sc1ccc2sc3ccccc3c2c1 · InChIKey LVCQBGNODBPFQU-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 | 72.5 | 97.5 | +25.0 |
| 2 | 84.5 | 116.9 | +32.4 |
| 3 | 108.2 | 152.4 | +44.2 |
| 4 | 145.1 | 180.7 | +35.6 |
| 5 | 176.1 | 187.7 | +11.6 |
| 6 | 260.2 | 271.1 | +10.9 |
| 7 | 288.7 | 296.6 | +7.9 |
| 8 | 306.1 | 320.5 | +14.4 |
| 9 | 325.0 | 329.7 | +4.6 |
| 10 | 418.2 | 422.6 | +4.4 |
| 11 | 428.8 | 438.4 | +9.6 |
| 12 | 438.9 | 448.4 | +9.5 |
| 13 | 470.4 | 477.5 | +7.1 |
| 14 | 502.1 | 507.4 | +5.3 |
| 15 | 516.9 | 532.4 | +15.5 |
| 16 | 582.3 | 590.6 | +8.4 |
| 17 | 598.8 | 613.8 | +15.0 |
| 18 | 637.8 | 642.5 | +4.8 |
| 19 | 713.8 | 725.3 | +11.5 |
| 20 | 716.5 | 736.2 | +19.8 |
| 21 | 731.9 | 741.8 | +9.9 |
| 22 | 742.7 | 758.9 | +16.2 |
| 23 | 776.1 | 790.4 | +14.3 |
| 24 | 814.1 | 830.8 | +16.6 |
| 25 | 831.9 | 843.3 | +11.3 |
| 26 | 866.6 | 887.9 | +21.2 |
| 27 | 869.2 | 892.4 | +23.2 |
| 28 | 938.5 | 970.7 | +32.2 |
| 29 | 942.1 | 970.8 | +28.6 |
| 30 | 948.8 | 975.9 | +27.2 |
| 31 | 979.8 | 1011.8 | +32.0 |
| 32 | 1030.0 | 1040.6 | +10.6 |
| 33 | 1055.0 | 1065.0 | +10.0 |
| 34 | 1080.7 | 1092.5 | +11.9 |
| 35 | 1099.6 | 1117.8 | +18.2 |
| 36 | 1122.3 | 1138.0 | +15.7 |
| 37 | 1161.6 | 1168.5 | +7.0 |
| 38 | 1189.4 | 1189.4 | +0.0 |
| 39 | 1196.4 | 1194.6 | -1.8 |
| 40 | 1262.2 | 1268.9 | +6.7 |
| 41 | 1303.1 | 1294.8 | -8.3 |
| 42 | 1324.3 | 1302.7 | -21.6 |
| 43 | 1353.3 | 1328.8 | -24.6 |
| 44 | 1362.6 | 1352.6 | -10.0 |
| 45 | 1455.0 | 1470.5 | +15.5 |
| 46 | 1476.5 | 1488.8 | +12.3 |
| 47 | 1508.9 | 1524.3 | +15.3 |
| 48 | 1514.5 | 1537.2 | +22.7 |
| 49 | 1600.3 | 1634.3 | +34.0 |
| 50 | 1619.3 | 1653.1 | +33.9 |
| 51 | 1641.1 | 1681.9 | +40.8 |
| 52 | 1652.8 | 1698.7 | +45.9 |
| 53 | 2695.7 | 2740.1 | +44.3 |
| 54 | 3185.3 | 3228.7 | +43.4 |
| 55 | 3191.2 | 3235.4 | +44.2 |
| 56 | 3194.5 | 3237.8 | +43.3 |
| 57 | 3195.2 | 3237.8 | +42.6 |
| 58 | 3204.6 | 3247.4 | +42.8 |
| 59 | 3210.1 | 3253.3 | +43.2 |
| 60 | 3214.4 | 3257.3 | +42.9 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 15:21:26 → 2026-10-11 17:09:58, 6512 s, peak 4.4 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest