dibenzothiophene+SH C12H8S2
A2_89953a471d · SMILES Sc1ccc2c(c1)sc1ccccc12 · InChIKey VJTNSIXXQUZLBX-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 | 63.7 | 76.3 | +12.6 |
| 2 | 103.3 | 144.2 | +40.9 |
| 3 | 132.5 | 160.7 | +28.1 |
| 4 | 152.9 | 193.3 | +40.3 |
| 5 | 183.1 | 222.7 | +39.6 |
| 6 | 221.5 | 238.2 | +16.7 |
| 7 | 263.6 | 268.1 | +4.5 |
| 8 | 326.7 | 339.6 | +12.9 |
| 9 | 334.6 | 341.5 | +6.9 |
| 10 | 425.8 | 432.2 | +6.4 |
| 11 | 431.7 | 439.5 | +7.8 |
| 12 | 442.0 | 450.9 | +9.0 |
| 13 | 495.4 | 502.7 | +7.2 |
| 14 | 507.3 | 512.5 | +5.3 |
| 15 | 526.1 | 535.4 | +9.3 |
| 16 | 529.5 | 543.6 | +14.1 |
| 17 | 586.4 | 602.7 | +16.3 |
| 18 | 663.9 | 670.0 | +6.2 |
| 19 | 715.0 | 727.2 | +12.2 |
| 20 | 719.3 | 736.5 | +17.3 |
| 21 | 741.8 | 752.4 | +10.6 |
| 22 | 743.1 | 758.5 | +15.4 |
| 23 | 773.4 | 787.9 | +14.5 |
| 24 | 818.6 | 832.5 | +13.9 |
| 25 | 826.9 | 847.4 | +20.5 |
| 26 | 855.9 | 875.4 | +19.4 |
| 27 | 868.2 | 889.8 | +21.5 |
| 28 | 937.4 | 969.1 | +31.7 |
| 29 | 944.9 | 974.2 | +29.3 |
| 30 | 950.5 | 981.1 | +30.6 |
| 31 | 978.9 | 1010.9 | +32.0 |
| 32 | 1015.4 | 1024.9 | +9.5 |
| 33 | 1055.3 | 1065.2 | +9.9 |
| 34 | 1082.9 | 1093.7 | +10.8 |
| 35 | 1096.5 | 1111.7 | +15.2 |
| 36 | 1130.8 | 1150.8 | +20.0 |
| 37 | 1160.2 | 1167.9 | +7.7 |
| 38 | 1180.2 | 1183.6 | +3.4 |
| 39 | 1196.0 | 1190.7 | -5.3 |
| 40 | 1264.7 | 1266.6 | +1.8 |
| 41 | 1302.3 | 1290.7 | -11.6 |
| 42 | 1342.5 | 1313.8 | -28.8 |
| 43 | 1355.0 | 1332.5 | -22.5 |
| 44 | 1362.0 | 1366.3 | +4.3 |
| 45 | 1444.2 | 1457.3 | +13.1 |
| 46 | 1483.0 | 1497.4 | +14.4 |
| 47 | 1500.8 | 1512.8 | +12.0 |
| 48 | 1519.5 | 1543.6 | +24.1 |
| 49 | 1598.7 | 1632.4 | +33.7 |
| 50 | 1619.4 | 1653.4 | +33.9 |
| 51 | 1644.0 | 1683.1 | +39.1 |
| 52 | 1651.7 | 1699.3 | +47.6 |
| 53 | 2695.6 | 2740.2 | +44.6 |
| 54 | 3185.4 | 3228.8 | +43.4 |
| 55 | 3190.2 | 3233.7 | +43.5 |
| 56 | 3193.9 | 3236.9 | +43.0 |
| 57 | 3198.4 | 3242.4 | +44.0 |
| 58 | 3203.9 | 3247.0 | +43.1 |
| 59 | 3206.1 | 3249.4 | +43.4 |
| 60 | 3214.1 | 3256.6 | +42.4 |
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 17:23:08 → 2026-10-12 19:56:20, 9191 s, peak 4.36 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest