dibenzothiophene+Cl C12H7ClS
A2_c8d63b5d2b · SMILES Clc1cccc2sc3ccccc3c12 · InChIKey UMAJBTWMRGYFLH-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 | 67.6 | 81.7 | +14.1 |
| 2 | 109.9 | 128.8 | +18.9 |
| 3 | 180.4 | 186.4 | +5.9 |
| 4 | 196.1 | 209.7 | +13.6 |
| 5 | 223.7 | 238.0 | +14.3 |
| 6 | 278.8 | 284.1 | +5.3 |
| 7 | 293.5 | 302.5 | +9.0 |
| 8 | 372.3 | 377.7 | +5.3 |
| 9 | 429.5 | 436.7 | +7.3 |
| 10 | 435.0 | 450.9 | +16.0 |
| 11 | 455.2 | 459.6 | +4.5 |
| 12 | 497.4 | 506.9 | +9.5 |
| 13 | 500.4 | 511.3 | +10.9 |
| 14 | 533.6 | 546.2 | +12.6 |
| 15 | 540.7 | 554.6 | +13.9 |
| 16 | 574.3 | 586.9 | +12.6 |
| 17 | 650.7 | 657.6 | +6.9 |
| 18 | 714.9 | 727.5 | +12.6 |
| 19 | 718.4 | 738.7 | +20.4 |
| 20 | 747.5 | 762.5 | +15.0 |
| 21 | 776.2 | 785.6 | +9.4 |
| 22 | 778.3 | 792.3 | +13.9 |
| 23 | 785.2 | 804.2 | +19.0 |
| 24 | 813.2 | 828.1 | +14.9 |
| 25 | 870.1 | 897.2 | +27.1 |
| 26 | 892.1 | 925.7 | +33.5 |
| 27 | 945.1 | 980.3 | +35.1 |
| 28 | 966.3 | 997.1 | +30.9 |
| 29 | 985.6 | 1015.1 | +29.5 |
| 30 | 1013.7 | 1023.0 | +9.3 |
| 31 | 1062.7 | 1077.7 | +15.0 |
| 32 | 1088.0 | 1103.0 | +15.0 |
| 33 | 1108.1 | 1121.8 | +13.7 |
| 34 | 1123.2 | 1145.0 | +21.8 |
| 35 | 1166.0 | 1180.9 | +14.9 |
| 36 | 1188.4 | 1193.2 | +4.8 |
| 37 | 1197.1 | 1196.4 | -0.7 |
| 38 | 1221.4 | 1233.5 | +12.1 |
| 39 | 1276.7 | 1274.3 | -2.4 |
| 40 | 1326.1 | 1317.3 | -8.8 |
| 41 | 1350.3 | 1325.8 | -24.5 |
| 42 | 1358.6 | 1347.3 | -11.3 |
| 43 | 1446.5 | 1461.4 | +14.8 |
| 44 | 1477.1 | 1494.2 | +17.0 |
| 45 | 1498.2 | 1515.2 | +17.0 |
| 46 | 1512.2 | 1536.9 | +24.7 |
| 47 | 1602.6 | 1638.8 | +36.1 |
| 48 | 1616.6 | 1650.7 | +34.1 |
| 49 | 1637.6 | 1677.8 | +40.1 |
| 50 | 1650.0 | 1693.0 | +42.9 |
| 51 | 3190.0 | 3232.9 | +42.9 |
| 52 | 3198.9 | 3241.4 | +42.5 |
| 53 | 3201.1 | 3244.1 | +43.0 |
| 54 | 3212.9 | 3255.7 | +42.8 |
| 55 | 3213.7 | 3256.2 | +42.6 |
| 56 | 3227.6 | 3270.3 | +42.7 |
| 57 | 3262.3 | 3307.6 | +45.3 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 10:14:47 → 2026-10-11 11:36:59, 4929 s, peak 4.29 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest