dibenzothiophene+F C12H7FS
A2_20e53d754a · SMILES Fc1ccc2c(c1)sc1ccccc12 · InChIKey CXOAKJLNBGFLEF-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 78.8 | 89.7 | +10.9 |
| 2 | 134.5 | 143.6 | +9.1 |
| 3 | 183.5 | 188.5 | +5.0 |
| 4 | 211.7 | 221.6 | +9.8 |
| 5 | 225.0 | 238.0 | +13.0 |
| 6 | 332.6 | 336.5 | +4.0 |
| 7 | 354.4 | 366.1 | +11.7 |
| 8 | 396.9 | 401.4 | +4.6 |
| 9 | 436.9 | 442.6 | +5.7 |
| 10 | 439.7 | 446.8 | +7.0 |
| 11 | 444.7 | 453.5 | +8.8 |
| 12 | 500.2 | 506.1 | +5.8 |
| 13 | 535.0 | 542.0 | +7.1 |
| 14 | 538.1 | 551.6 | +13.5 |
| 15 | 576.9 | 581.0 | +4.1 |
| 16 | 598.5 | 613.5 | +15.0 |
| 17 | 690.1 | 696.5 | +6.4 |
| 18 | 705.3 | 726.5 | +21.3 |
| 19 | 723.2 | 730.1 | +6.9 |
| 20 | 740.6 | 756.7 | +16.1 |
| 21 | 755.0 | 762.9 | +7.8 |
| 22 | 770.9 | 784.5 | +13.6 |
| 23 | 825.9 | 844.0 | +18.2 |
| 24 | 857.6 | 871.8 | +14.2 |
| 25 | 868.7 | 888.9 | +20.1 |
| 26 | 913.4 | 925.8 | +12.4 |
| 27 | 937.4 | 967.7 | +30.4 |
| 28 | 941.1 | 969.4 | +28.3 |
| 29 | 979.3 | 1010.9 | +31.6 |
| 30 | 1018.5 | 1027.2 | +8.7 |
| 31 | 1055.2 | 1065.3 | +10.1 |
| 32 | 1074.5 | 1083.5 | +9.0 |
| 33 | 1091.3 | 1106.1 | +14.8 |
| 34 | 1150.0 | 1150.5 | +0.5 |
| 35 | 1161.6 | 1167.5 | +5.9 |
| 36 | 1195.7 | 1189.4 | -6.3 |
| 37 | 1235.5 | 1238.4 | +2.9 |
| 38 | 1281.7 | 1277.6 | -4.1 |
| 39 | 1300.4 | 1306.0 | +5.5 |
| 40 | 1341.3 | 1316.5 | -24.9 |
| 41 | 1360.2 | 1333.2 | -27.0 |
| 42 | 1363.1 | 1363.8 | +0.7 |
| 43 | 1445.1 | 1459.0 | +13.9 |
| 44 | 1490.4 | 1504.8 | +14.4 |
| 45 | 1504.3 | 1517.0 | +12.7 |
| 46 | 1529.8 | 1554.4 | +24.7 |
| 47 | 1617.3 | 1649.6 | +32.3 |
| 48 | 1623.9 | 1658.9 | +35.0 |
| 49 | 1650.8 | 1689.1 | +38.3 |
| 50 | 1661.8 | 1706.7 | +44.9 |
| 51 | 3185.6 | 3228.8 | +43.3 |
| 52 | 3193.4 | 3236.8 | +43.3 |
| 53 | 3198.2 | 3241.2 | +42.9 |
| 54 | 3204.0 | 3246.9 | +42.9 |
| 55 | 3214.1 | 3256.7 | +42.5 |
| 56 | 3226.6 | 3268.7 | +42.1 |
| 57 | 3228.5 | 3270.6 | +42.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-11, 2026-09-21 19:50:02 → 2026-09-21 20:48:48, 3525 s, peak 4.53 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest