dibenzothiophene+SH C12H8S2
A2_708af09a29 · SMILES Sc1cccc2c1sc1ccccc12 · InChIKey HRIBXQLSVMKRCO-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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 | -212.7 | -58.7 | +153.9 |
| 2 | 72.3 | 91.7 | +19.4 |
| 3 | 113.7 | 123.2 | +9.5 |
| 4 | 157.2 | 165.4 | +8.2 |
| 5 | 185.9 | 201.5 | +15.6 |
| 6 | 246.3 | 261.2 | +14.9 |
| 7 | 258.6 | 263.9 | +5.3 |
| 8 | 279.5 | 289.0 | +9.4 |
| 9 | 375.0 | 381.0 | +6.0 |
| 10 | 417.9 | 423.1 | +5.1 |
| 11 | 434.9 | 443.1 | +8.2 |
| 12 | 453.1 | 461.8 | +8.7 |
| 13 | 500.7 | 508.8 | +8.1 |
| 14 | 503.3 | 516.8 | +13.5 |
| 15 | 512.2 | 527.6 | +15.4 |
| 16 | 548.9 | 554.3 | +5.4 |
| 17 | 587.8 | 602.3 | +14.5 |
| 18 | 648.2 | 655.0 | +6.8 |
| 19 | 714.2 | 724.4 | +10.1 |
| 20 | 716.5 | 740.2 | +23.8 |
| 21 | 738.4 | 753.8 | +15.4 |
| 22 | 755.0 | 763.8 | +8.7 |
| 23 | 766.7 | 778.6 | +11.9 |
| 24 | 802.2 | 819.5 | +17.3 |
| 25 | 827.0 | 838.2 | +11.2 |
| 26 | 869.0 | 890.0 | +21.0 |
| 27 | 892.1 | 924.1 | +32.0 |
| 28 | 939.3 | 969.3 | +30.0 |
| 29 | 947.7 | 970.5 | +22.8 |
| 30 | 963.2 | 994.3 | +31.0 |
| 31 | 980.7 | 1013.2 | +32.5 |
| 32 | 1040.4 | 1055.6 | +15.2 |
| 33 | 1054.9 | 1067.1 | +12.1 |
| 34 | 1074.9 | 1088.3 | +13.4 |
| 35 | 1098.4 | 1114.3 | +15.9 |
| 36 | 1133.9 | 1145.3 | +11.3 |
| 37 | 1161.9 | 1174.7 | +12.8 |
| 38 | 1182.7 | 1187.0 | +4.2 |
| 39 | 1196.4 | 1194.7 | -1.7 |
| 40 | 1235.9 | 1238.2 | +2.3 |
| 41 | 1284.8 | 1289.1 | +4.3 |
| 42 | 1348.1 | 1319.7 | -28.4 |
| 43 | 1355.2 | 1325.8 | -29.4 |
| 44 | 1360.9 | 1367.0 | +6.1 |
| 45 | 1432.1 | 1448.8 | +16.6 |
| 46 | 1489.0 | 1500.6 | +11.6 |
| 47 | 1499.2 | 1516.9 | +17.7 |
| 48 | 1519.5 | 1543.3 | +23.8 |
| 49 | 1609.9 | 1646.2 | +36.3 |
| 50 | 1621.6 | 1657.3 | +35.7 |
| 51 | 1635.0 | 1673.1 | +38.1 |
| 52 | 1651.8 | 1696.1 | +44.3 |
| 53 | 2700.0 | 2746.8 | +46.8 |
| 54 | 3186.9 | 3230.3 | +43.4 |
| 55 | 3189.4 | 3232.7 | +43.3 |
| 56 | 3195.1 | 3238.2 | +43.1 |
| 57 | 3199.3 | 3242.8 | +43.5 |
| 58 | 3205.2 | 3248.2 | +43.0 |
| 59 | 3213.1 | 3255.8 | +42.8 |
| 60 | 3214.4 | 3257.6 | +43.2 |
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 03:26:03 → 2026-10-12 05:06:54, 6050 s, peak 4.43 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest