dibenzothiophene+Cl C12H7ClS
A2_b37d46941b · SMILES Clc1ccc2c(c1)sc1ccccc12 · InChIKey OTHHPAMDVKDMFM-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 | 64.5 | 77.9 | +13.4 |
| 2 | 133.1 | 143.8 | +10.7 |
| 3 | 156.0 | 162.6 | +6.6 |
| 4 | 185.2 | 197.2 | +12.0 |
| 5 | 223.2 | 236.7 | +13.5 |
| 6 | 265.6 | 270.2 | +4.6 |
| 7 | 329.7 | 343.1 | +13.4 |
| 8 | 347.3 | 352.6 | +5.3 |
| 9 | 427.5 | 433.8 | +6.3 |
| 10 | 434.8 | 442.0 | +7.2 |
| 11 | 442.2 | 450.9 | +8.7 |
| 12 | 496.8 | 502.2 | +5.4 |
| 13 | 509.6 | 514.3 | +4.6 |
| 14 | 525.4 | 536.9 | +11.5 |
| 15 | 531.3 | 543.3 | +12.0 |
| 16 | 583.8 | 600.7 | +17.0 |
| 17 | 664.5 | 670.2 | +5.6 |
| 18 | 712.2 | 726.3 | +14.0 |
| 19 | 718.4 | 734.2 | +15.9 |
| 20 | 741.7 | 752.3 | +10.6 |
| 21 | 742.7 | 758.3 | +15.5 |
| 22 | 773.5 | 787.5 | +14.1 |
| 23 | 819.2 | 832.8 | +13.5 |
| 24 | 828.1 | 848.1 | +20.0 |
| 25 | 869.1 | 889.7 | +20.6 |
| 26 | 874.1 | 891.4 | +17.3 |
| 27 | 939.5 | 970.5 | +31.0 |
| 28 | 949.3 | 979.3 | +30.0 |
| 29 | 981.0 | 1012.4 | +31.4 |
| 30 | 1016.1 | 1025.2 | +9.2 |
| 31 | 1055.0 | 1065.1 | +10.1 |
| 32 | 1083.3 | 1093.3 | +9.9 |
| 33 | 1093.4 | 1107.6 | +14.2 |
| 34 | 1118.3 | 1138.1 | +19.8 |
| 35 | 1160.2 | 1168.3 | +8.1 |
| 36 | 1171.8 | 1173.5 | +1.7 |
| 37 | 1196.2 | 1190.0 | -6.2 |
| 38 | 1261.6 | 1264.7 | +3.1 |
| 39 | 1293.8 | 1282.2 | -11.7 |
| 40 | 1341.4 | 1313.4 | -28.1 |
| 41 | 1354.1 | 1331.6 | -22.5 |
| 42 | 1361.4 | 1362.5 | +1.1 |
| 43 | 1436.3 | 1450.2 | +13.9 |
| 44 | 1481.6 | 1495.3 | +13.7 |
| 45 | 1499.7 | 1512.2 | +12.5 |
| 46 | 1517.5 | 1541.1 | +23.6 |
| 47 | 1601.3 | 1635.9 | +34.7 |
| 48 | 1619.7 | 1653.8 | +34.1 |
| 49 | 1640.9 | 1681.1 | +40.2 |
| 50 | 1653.0 | 1699.5 | +46.5 |
| 51 | 3186.6 | 3229.8 | +43.2 |
| 52 | 3194.1 | 3237.3 | +43.2 |
| 53 | 3197.7 | 3240.5 | +42.8 |
| 54 | 3205.0 | 3247.8 | +42.8 |
| 55 | 3214.6 | 3257.3 | +42.7 |
| 56 | 3224.5 | 3267.2 | +42.6 |
| 57 | 3228.0 | 3270.5 | +42.5 |
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 05:46:14 → 2026-10-11 06:59:10, 4376 s, peak 4.22 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest