dibenzothiophene+Cl C12H7ClS
A2_4e8b0a2d6e · SMILES Clc1cccc2c1sc1ccccc12 · InChIKey HGRZBGFNEVHNDV-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 | 75.8 | 88.4 | +12.6 |
| 2 | 114.2 | 123.0 | +8.8 |
| 3 | 150.5 | 156.9 | +6.5 |
| 4 | 193.0 | 208.7 | +15.7 |
| 5 | 244.9 | 260.1 | +15.3 |
| 6 | 255.5 | 261.0 | +5.5 |
| 7 | 279.3 | 288.8 | +9.5 |
| 8 | 384.7 | 388.5 | +3.8 |
| 9 | 416.7 | 422.0 | +5.3 |
| 10 | 435.7 | 443.8 | +8.1 |
| 11 | 470.3 | 478.6 | +8.4 |
| 12 | 502.5 | 513.0 | +10.5 |
| 13 | 506.8 | 518.5 | +11.7 |
| 14 | 515.9 | 532.0 | +16.1 |
| 15 | 550.4 | 556.4 | +6.1 |
| 16 | 585.3 | 601.6 | +16.3 |
| 17 | 650.7 | 656.8 | +6.1 |
| 18 | 713.6 | 723.3 | +9.6 |
| 19 | 713.9 | 738.0 | +24.1 |
| 20 | 739.5 | 754.6 | +15.1 |
| 21 | 756.0 | 764.7 | +8.8 |
| 22 | 767.6 | 779.3 | +11.7 |
| 23 | 800.8 | 818.1 | +17.3 |
| 24 | 829.4 | 840.8 | +11.4 |
| 25 | 869.6 | 890.0 | +20.4 |
| 26 | 899.6 | 930.7 | +31.1 |
| 27 | 940.2 | 970.0 | +29.8 |
| 28 | 963.6 | 995.1 | +31.4 |
| 29 | 981.5 | 1013.5 | +32.0 |
| 30 | 1036.5 | 1048.3 | +11.8 |
| 31 | 1054.9 | 1066.8 | +11.9 |
| 32 | 1073.1 | 1085.1 | +12.0 |
| 33 | 1095.6 | 1112.2 | +16.6 |
| 34 | 1130.8 | 1144.5 | +13.6 |
| 35 | 1164.4 | 1176.2 | +11.8 |
| 36 | 1180.6 | 1185.3 | +4.7 |
| 37 | 1196.5 | 1195.0 | -1.5 |
| 38 | 1227.8 | 1231.6 | +3.8 |
| 39 | 1283.8 | 1287.8 | +4.0 |
| 40 | 1347.8 | 1320.2 | -27.7 |
| 41 | 1357.9 | 1327.6 | -30.4 |
| 42 | 1360.0 | 1366.4 | +6.5 |
| 43 | 1436.4 | 1451.5 | +15.2 |
| 44 | 1487.8 | 1500.1 | +12.3 |
| 45 | 1498.7 | 1516.2 | +17.5 |
| 46 | 1518.0 | 1542.5 | +24.5 |
| 47 | 1604.1 | 1641.2 | +37.1 |
| 48 | 1619.9 | 1655.1 | +35.2 |
| 49 | 1642.3 | 1680.3 | +38.0 |
| 50 | 1653.3 | 1698.8 | +45.5 |
| 51 | 3186.9 | 3230.1 | +43.2 |
| 52 | 3193.7 | 3237.2 | +43.4 |
| 53 | 3196.2 | 3239.1 | +42.9 |
| 54 | 3204.9 | 3247.8 | +42.9 |
| 55 | 3210.2 | 3253.0 | +42.7 |
| 56 | 3214.8 | 3257.7 | +42.8 |
| 57 | 3226.3 | 3268.9 | +42.6 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-02 11:16:47 → 2026-10-02 12:33:19, 4591 s, peak 4.45 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest