dibenzothiophene+Cl C12H7ClS
A2_7fd1ecdc80 · SMILES Clc1ccc2sc3ccccc3c2c1 · InChIKey ZNJQWPJMTIZOHA-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 | 82.2 | 99.3 | +17.1 |
| 2 | 109.4 | 118.3 | +9.0 |
| 3 | 146.7 | 152.3 | +5.5 |
| 4 | 177.0 | 189.6 | +12.6 |
| 5 | 261.0 | 272.3 | +11.2 |
| 6 | 297.9 | 304.3 | +6.3 |
| 7 | 311.4 | 326.8 | +15.3 |
| 8 | 330.7 | 335.7 | +5.0 |
| 9 | 417.1 | 422.8 | +5.7 |
| 10 | 431.9 | 442.0 | +10.1 |
| 11 | 439.8 | 449.8 | +10.0 |
| 12 | 476.9 | 483.4 | +6.5 |
| 13 | 502.6 | 508.3 | +5.7 |
| 14 | 516.4 | 532.2 | +15.8 |
| 15 | 584.4 | 592.2 | +7.8 |
| 16 | 595.7 | 612.3 | +16.6 |
| 17 | 636.8 | 641.5 | +4.7 |
| 18 | 711.4 | 724.9 | +13.5 |
| 19 | 716.5 | 734.4 | +17.9 |
| 20 | 732.1 | 741.8 | +9.6 |
| 21 | 743.5 | 759.5 | +16.0 |
| 22 | 776.8 | 790.5 | +13.7 |
| 23 | 814.3 | 830.4 | +16.1 |
| 24 | 833.0 | 844.4 | +11.4 |
| 25 | 869.4 | 891.8 | +22.4 |
| 26 | 885.3 | 907.5 | +22.3 |
| 27 | 940.6 | 972.6 | +32.0 |
| 28 | 948.6 | 975.1 | +26.5 |
| 29 | 981.8 | 1013.1 | +31.3 |
| 30 | 1027.9 | 1037.9 | +10.0 |
| 31 | 1054.8 | 1064.9 | +10.1 |
| 32 | 1084.4 | 1095.0 | +10.7 |
| 33 | 1098.7 | 1115.3 | +16.5 |
| 34 | 1107.4 | 1123.8 | +16.4 |
| 35 | 1161.9 | 1168.5 | +6.7 |
| 36 | 1177.3 | 1181.8 | +4.5 |
| 37 | 1196.4 | 1190.1 | -6.3 |
| 38 | 1260.0 | 1266.2 | +6.2 |
| 39 | 1296.2 | 1296.5 | +0.3 |
| 40 | 1321.4 | 1297.3 | -24.2 |
| 41 | 1352.9 | 1326.0 | -26.9 |
| 42 | 1362.4 | 1349.5 | -12.9 |
| 43 | 1450.2 | 1466.3 | +16.0 |
| 44 | 1473.9 | 1486.3 | +12.4 |
| 45 | 1507.0 | 1521.9 | +14.9 |
| 46 | 1514.8 | 1536.8 | +22.1 |
| 47 | 1602.0 | 1637.1 | +35.1 |
| 48 | 1619.0 | 1653.3 | +34.3 |
| 49 | 1639.8 | 1680.2 | +40.5 |
| 50 | 1653.3 | 1699.3 | +46.0 |
| 51 | 3187.7 | 3230.5 | +42.9 |
| 52 | 3195.1 | 3238.1 | +43.0 |
| 53 | 3204.3 | 3247.1 | +42.8 |
| 54 | 3205.3 | 3248.2 | +42.9 |
| 55 | 3215.1 | 3257.5 | +42.4 |
| 56 | 3219.1 | 3262.4 | +43.3 |
| 57 | 3228.5 | 3270.9 | +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, 2026-10-11 01:11:55 → 2026-10-11 02:27:40, 4545 s, peak 4.24 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest