azulene+Cl C10H7Cl
B_bfe673559c · SMILES Clc1cccc2cccc-2c1 · InChIKey WTDWEQFMBJKEOH-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 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 | 98.2 | 112.2 | +14.0 |
| 2 | 171.1 | 179.8 | +8.7 |
| 3 | 232.4 | 232.4 | +0.0 |
| 4 | 245.9 | 256.4 | +10.5 |
| 5 | 316.1 | 313.6 | -2.6 |
| 6 | 337.8 | 343.7 | +5.9 |
| 7 | 407.1 | 407.1 | +0.0 |
| 8 | 435.9 | 438.7 | +2.8 |
| 9 | 466.2 | 472.7 | +6.5 |
| 10 | 565.8 | 481.8 | -84.0 |
| 11 | 574.9 | 580.3 | +5.4 |
| 12 | 609.2 | 626.9 | +17.7 |
| 13 | 729.0 | 640.6 | -88.4 |
| 14 | 730.9 | 728.2 | -2.7 |
| 15 | 766.4 | 754.7 | -11.7 |
| 16 | 769.7 | 772.4 | +2.6 |
| 17 | 787.9 | 804.4 | +16.5 |
| 18 | 826.6 | 840.7 | +14.1 |
| 19 | 835.5 | 841.4 | +5.9 |
| 20 | 927.9 | 898.6 | -29.3 |
| 21 | 941.0 | 936.2 | -4.8 |
| 22 | 943.9 | 962.8 | +18.9 |
| 23 | 965.6 | 967.4 | +1.8 |
| 24 | 997.4 | 989.9 | -7.5 |
| 25 | 1015.8 | 1028.8 | +13.0 |
| 26 | 1038.1 | 1033.7 | -4.4 |
| 27 | 1087.7 | 1090.4 | +2.7 |
| 28 | 1095.0 | 1098.4 | +3.4 |
| 29 | 1199.2 | 1176.8 | -22.3 |
| 30 | 1253.6 | 1233.9 | -19.7 |
| 31 | 1294.6 | 1297.1 | +2.5 |
| 32 | 1318.0 | 1327.3 | +9.3 |
| 33 | 1342.1 | 1340.0 | -2.1 |
| 34 | 1417.3 | 1415.4 | -1.9 |
| 35 | 1437.3 | 1456.2 | +18.9 |
| 36 | 1477.2 | 1490.5 | +13.3 |
| 37 | 1505.0 | 1520.9 | +15.9 |
| 38 | 1544.9 | 1558.0 | +13.2 |
| 39 | 1577.4 | 1601.8 | +24.4 |
| 40 | 1642.3 | 1682.4 | +40.1 |
| 41 | 1653.9 | 1689.8 | +35.8 |
| 42 | 3158.2 | 3203.3 | +45.1 |
| 43 | 3182.2 | 3226.3 | +44.0 |
| 44 | 3188.4 | 3233.6 | +45.2 |
| 45 | 3202.5 | 3246.3 | +43.7 |
| 46 | 3221.7 | 3262.8 | +41.1 |
| 47 | 3239.1 | 3280.5 | +41.4 |
| 48 | 3247.7 | 3289.0 | +41.3 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 09:59:45 → 2026-10-07 10:40:36, 2451 s, peak 3.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest