dibenzothiophene+CN C13H7NS
A2_c8c8fc67ae · SMILES N#Cc1ccc2c(c1)sc1ccccc12 · InChIKey BBEHZGINMFGGCB-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 60.4 | 72.3 | +11.9 |
| 2 | 118.6 | 135.4 | +16.8 |
| 3 | 131.6 | 143.7 | +12.1 |
| 4 | 159.7 | 174.7 | +15.0 |
| 5 | 219.9 | 230.3 | +10.3 |
| 6 | 223.2 | 236.7 | +13.5 |
| 7 | 293.7 | 308.9 | +15.2 |
| 8 | 344.1 | 349.9 | +5.8 |
| 9 | 417.9 | 424.7 | +6.8 |
| 10 | 423.4 | 432.5 | +9.1 |
| 11 | 440.0 | 447.1 | +7.1 |
| 12 | 475.1 | 492.5 | +17.4 |
| 13 | 491.4 | 499.8 | +8.3 |
| 14 | 499.5 | 504.6 | +5.1 |
| 15 | 541.1 | 546.7 | +5.6 |
| 16 | 542.2 | 557.3 | +15.0 |
| 17 | 591.1 | 605.1 | +14.0 |
| 18 | 622.1 | 636.6 | +14.5 |
| 19 | 680.5 | 686.7 | +6.2 |
| 20 | 719.0 | 730.9 | +11.8 |
| 21 | 723.5 | 739.7 | +16.2 |
| 22 | 745.8 | 758.6 | +12.8 |
| 23 | 751.0 | 760.2 | +9.2 |
| 24 | 778.5 | 792.2 | +13.7 |
| 25 | 842.5 | 860.6 | +18.1 |
| 26 | 870.6 | 887.3 | +16.7 |
| 27 | 873.2 | 891.1 | +17.9 |
| 28 | 896.3 | 913.7 | +17.4 |
| 29 | 943.0 | 973.3 | +30.3 |
| 30 | 960.9 | 990.5 | +29.6 |
| 31 | 984.9 | 1015.6 | +30.6 |
| 32 | 1017.4 | 1025.6 | +8.2 |
| 33 | 1054.4 | 1064.5 | +10.1 |
| 34 | 1084.7 | 1095.0 | +10.4 |
| 35 | 1094.2 | 1110.2 | +15.9 |
| 36 | 1159.5 | 1167.0 | +7.5 |
| 37 | 1174.5 | 1176.8 | +2.3 |
| 38 | 1197.3 | 1190.7 | -6.5 |
| 39 | 1222.7 | 1237.7 | +15.0 |
| 40 | 1268.7 | 1274.2 | +5.5 |
| 41 | 1303.0 | 1296.0 | -7.0 |
| 42 | 1343.4 | 1312.6 | -30.8 |
| 43 | 1356.7 | 1335.3 | -21.4 |
| 44 | 1363.2 | 1366.6 | +3.4 |
| 45 | 1444.0 | 1456.6 | +12.6 |
| 46 | 1482.4 | 1497.8 | +15.4 |
| 47 | 1501.7 | 1514.1 | +12.4 |
| 48 | 1522.4 | 1547.0 | +24.6 |
| 49 | 1595.6 | 1628.7 | +33.1 |
| 50 | 1618.4 | 1652.4 | +34.1 |
| 51 | 1648.3 | 1687.0 | +38.7 |
| 52 | 1652.8 | 1700.5 | +47.7 |
| 53 | 2345.6 | 2385.6 | +40.0 |
| 54 | 3190.0 | 3232.8 | +42.8 |
| 55 | 3196.5 | 3239.5 | +43.0 |
| 56 | 3200.0 | 3242.2 | +42.1 |
| 57 | 3207.4 | 3249.9 | +42.5 |
| 58 | 3216.5 | 3258.8 | +42.3 |
| 59 | 3222.5 | 3264.4 | +41.9 |
| 60 | 3223.8 | 3266.0 | +42.2 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-13 13:57:03 → 2026-10-13 17:23:54, 12410 s, peak 4.5 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest