dibenzothiophene+F C12H7FS
A2_6a842f2508 · SMILES Fc1cccc2c1sc1ccccc12 · InChIKey PPNCWFIPSODBKM-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 | 88.2 | 98.4 | +10.2 |
| 2 | 119.1 | 135.8 | +16.6 |
| 3 | 180.0 | 185.2 | +5.2 |
| 4 | 207.9 | 219.0 | +11.1 |
| 5 | 266.3 | 277.7 | +11.4 |
| 6 | 281.4 | 294.9 | +13.6 |
| 7 | 297.8 | 301.9 | +4.1 |
| 8 | 415.7 | 420.7 | +5.0 |
| 9 | 435.8 | 449.2 | +13.5 |
| 10 | 449.6 | 452.5 | +2.9 |
| 11 | 497.6 | 503.6 | +6.0 |
| 12 | 504.8 | 521.9 | +17.2 |
| 13 | 537.6 | 546.6 | +8.9 |
| 14 | 541.0 | 552.1 | +11.1 |
| 15 | 584.7 | 589.2 | +4.5 |
| 16 | 603.0 | 617.8 | +14.7 |
| 17 | 667.4 | 674.1 | +6.7 |
| 18 | 710.6 | 723.1 | +12.5 |
| 19 | 713.4 | 732.2 | +18.8 |
| 20 | 740.0 | 758.6 | +18.6 |
| 21 | 767.8 | 775.3 | +7.4 |
| 22 | 768.1 | 781.5 | +13.4 |
| 23 | 797.3 | 817.9 | +20.6 |
| 24 | 869.4 | 894.6 | +25.3 |
| 25 | 887.4 | 913.0 | +25.6 |
| 26 | 920.2 | 927.8 | +7.6 |
| 27 | 939.8 | 974.5 | +34.7 |
| 28 | 956.5 | 992.3 | +35.8 |
| 29 | 981.0 | 1014.3 | +33.2 |
| 30 | 1054.8 | 1065.7 | +10.9 |
| 31 | 1067.2 | 1081.2 | +14.0 |
| 32 | 1072.3 | 1081.9 | +9.6 |
| 33 | 1125.4 | 1138.8 | +13.5 |
| 34 | 1129.8 | 1143.0 | +13.2 |
| 35 | 1165.8 | 1171.8 | +6.0 |
| 36 | 1195.8 | 1194.1 | -1.8 |
| 37 | 1201.6 | 1196.2 | -5.4 |
| 38 | 1285.7 | 1290.1 | +4.4 |
| 39 | 1289.7 | 1297.5 | +7.7 |
| 40 | 1352.9 | 1322.3 | -30.6 |
| 41 | 1360.1 | 1334.0 | -26.1 |
| 42 | 1369.6 | 1373.0 | +3.4 |
| 43 | 1450.2 | 1463.5 | +13.3 |
| 44 | 1494.2 | 1505.0 | +10.8 |
| 45 | 1505.8 | 1525.0 | +19.1 |
| 46 | 1532.0 | 1554.0 | +22.1 |
| 47 | 1618.4 | 1651.7 | +33.3 |
| 48 | 1626.0 | 1662.3 | +36.3 |
| 49 | 1650.5 | 1688.0 | +37.5 |
| 50 | 1660.0 | 1705.5 | +45.5 |
| 51 | 3186.6 | 3229.8 | +43.2 |
| 52 | 3193.9 | 3237.5 | +43.6 |
| 53 | 3196.5 | 3239.1 | +42.6 |
| 54 | 3204.9 | 3247.8 | +42.9 |
| 55 | 3211.0 | 3253.5 | +42.5 |
| 56 | 3214.3 | 3256.9 | +42.6 |
| 57 | 3227.1 | 3269.2 | +42.1 |
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 20:35:31 → 2026-10-10 21:46:42, 4269 s, peak 4.11 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest