azulene+Cl C10H7Cl
B_8ec966eb48 · SMILES Clc1ccccc2cccc1-2 · InChIKey KYZZXBOXIDQIQK-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 | 112.1 | 125.3 | +13.2 |
| 2 | 161.5 | 172.2 | +10.6 |
| 3 | 202.7 | 213.4 | +10.7 |
| 4 | 237.6 | 240.9 | +3.3 |
| 5 | 329.7 | 330.3 | +0.6 |
| 6 | 370.8 | 376.1 | +5.3 |
| 7 | 389.7 | 385.9 | -3.8 |
| 8 | 489.1 | 457.1 | -32.1 |
| 9 | 508.4 | 503.6 | -4.9 |
| 10 | 513.9 | 518.9 | +4.9 |
| 11 | 597.1 | 611.6 | +14.5 |
| 12 | 630.7 | 633.1 | +2.4 |
| 13 | 715.5 | 648.3 | -67.3 |
| 14 | 724.8 | 727.3 | +2.5 |
| 15 | 750.1 | 750.0 | -0.1 |
| 16 | 786.9 | 761.1 | -25.8 |
| 17 | 793.5 | 796.0 | +2.5 |
| 18 | 830.4 | 845.8 | +15.4 |
| 19 | 848.6 | 849.8 | +1.3 |
| 20 | 888.5 | 911.3 | +22.8 |
| 21 | 931.8 | 912.3 | -19.4 |
| 22 | 940.4 | 952.2 | +11.8 |
| 23 | 985.1 | 965.3 | -19.8 |
| 24 | 1002.7 | 1009.2 | +6.5 |
| 25 | 1007.4 | 1021.1 | +13.8 |
| 26 | 1050.6 | 1032.2 | -18.3 |
| 27 | 1097.7 | 1099.1 | +1.4 |
| 28 | 1101.9 | 1107.1 | +5.2 |
| 29 | 1203.5 | 1190.3 | -13.2 |
| 30 | 1259.6 | 1240.3 | -19.3 |
| 31 | 1272.1 | 1276.5 | +4.4 |
| 32 | 1318.2 | 1321.2 | +3.0 |
| 33 | 1341.8 | 1332.2 | -9.6 |
| 34 | 1399.4 | 1414.5 | +15.1 |
| 35 | 1437.3 | 1443.3 | +6.0 |
| 36 | 1498.4 | 1509.0 | +10.6 |
| 37 | 1501.2 | 1517.4 | +16.3 |
| 38 | 1551.8 | 1564.3 | +12.6 |
| 39 | 1583.8 | 1612.0 | +28.2 |
| 40 | 1627.9 | 1665.3 | +37.4 |
| 41 | 1658.6 | 1693.7 | +35.1 |
| 42 | 3157.1 | 3202.2 | +45.1 |
| 43 | 3167.5 | 3211.8 | +44.4 |
| 44 | 3190.2 | 3233.9 | +43.7 |
| 45 | 3209.9 | 3253.7 | +43.7 |
| 46 | 3224.6 | 3265.7 | +41.1 |
| 47 | 3243.6 | 3285.1 | +41.5 |
| 48 | 3271.5 | 3313.3 | +41.8 |
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 01:42:36 → 2026-10-07 02:22:30, 2394 s, peak 3.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest