dibenzothiophene+F C12H7FS
A2_66b82768aa · SMILES Fc1ccc2sc3ccccc3c2c1 · InChIKey BPLYKMXTWAGZAL-UHFFFAOYSA-N
Cheap level done
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 | 94.5 | 111.5 | +17.0 |
| 2 | 114.9 | 128.4 | +13.6 |
| 3 | 177.5 | 181.5 | +4.0 |
| 4 | 190.0 | 201.7 | +11.7 |
| 5 | 268.0 | 279.1 | +11.2 |
| 6 | 342.1 | 358.3 | +16.3 |
| 7 | 369.5 | 374.2 | +4.8 |
| 8 | 379.7 | 383.0 | +3.2 |
| 9 | 420.4 | 425.8 | +5.4 |
| 10 | 434.2 | 447.3 | +13.1 |
| 11 | 443.6 | 456.0 | +12.4 |
| 12 | 498.1 | 505.6 | +7.5 |
| 13 | 518.6 | 523.2 | +4.6 |
| 14 | 522.9 | 538.2 | +15.3 |
| 15 | 611.7 | 629.5 | +17.8 |
| 16 | 634.7 | 640.1 | +5.4 |
| 17 | 656.7 | 663.3 | +6.6 |
| 18 | 705.5 | 724.9 | +19.4 |
| 19 | 716.7 | 729.1 | +12.4 |
| 20 | 743.7 | 755.5 | +11.8 |
| 21 | 748.6 | 760.9 | +12.3 |
| 22 | 777.2 | 792.8 | +15.5 |
| 23 | 815.9 | 842.5 | +26.6 |
| 24 | 865.9 | 887.3 | +21.4 |
| 25 | 869.3 | 895.1 | +25.8 |
| 26 | 911.7 | 920.7 | +9.0 |
| 27 | 938.5 | 973.5 | +35.0 |
| 28 | 940.8 | 975.6 | +34.9 |
| 29 | 980.8 | 1012.5 | +31.7 |
| 30 | 1035.6 | 1042.9 | +7.3 |
| 31 | 1055.3 | 1066.3 | +11.0 |
| 32 | 1084.2 | 1094.9 | +10.7 |
| 33 | 1094.5 | 1110.9 | +16.4 |
| 34 | 1158.0 | 1164.2 | +6.2 |
| 35 | 1161.3 | 1168.1 | +6.7 |
| 36 | 1195.5 | 1191.4 | -4.1 |
| 37 | 1230.0 | 1237.1 | +7.1 |
| 38 | 1256.8 | 1260.8 | +3.9 |
| 39 | 1300.1 | 1299.7 | -0.3 |
| 40 | 1333.2 | 1313.2 | -20.0 |
| 41 | 1360.3 | 1323.8 | -36.5 |
| 42 | 1363.3 | 1360.8 | -2.5 |
| 43 | 1465.1 | 1480.3 | +15.3 |
| 44 | 1477.7 | 1491.0 | +13.4 |
| 45 | 1514.7 | 1533.8 | +19.1 |
| 46 | 1519.3 | 1542.4 | +23.0 |
| 47 | 1615.8 | 1649.2 | +33.3 |
| 48 | 1625.4 | 1661.0 | +35.5 |
| 49 | 1650.9 | 1689.4 | +38.5 |
| 50 | 1663.0 | 1707.2 | +44.3 |
| 51 | 3186.6 | 3229.6 | +43.0 |
| 52 | 3194.2 | 3237.0 | +42.9 |
| 53 | 3204.6 | 3247.3 | +42.8 |
| 54 | 3204.9 | 3247.7 | +42.8 |
| 55 | 3214.0 | 3256.7 | +42.7 |
| 56 | 3220.2 | 3262.9 | +42.8 |
| 57 | 3228.5 | 3270.8 | +42.3 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-10 15:51:53 → 2026-10-10 17:04:50, 4376 s, peak 4.08 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest