azulene+Cl C10H7Cl
B_51a34f8f4f · SMILES Clc1ccc2cccccc1-2 · InChIKey QCJVDXMGGFIJEP-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 | 103.8 | 112.5 | +8.6 |
| 2 | 172.8 | 184.7 | +11.9 |
| 3 | 180.0 | 185.5 | +5.6 |
| 4 | 245.7 | 261.1 | +15.4 |
| 5 | 326.0 | 327.2 | +1.2 |
| 6 | 383.6 | 364.9 | -18.7 |
| 7 | 395.9 | 396.6 | +0.7 |
| 8 | 438.6 | 436.7 | -1.9 |
| 9 | 453.6 | 450.1 | -3.4 |
| 10 | 553.0 | 542.0 | -11.0 |
| 11 | 580.5 | 597.1 | +16.6 |
| 12 | 611.7 | 629.8 | +18.1 |
| 13 | 693.6 | 631.1 | -62.5 |
| 14 | 726.0 | 708.9 | -17.1 |
| 15 | 757.5 | 729.6 | -27.9 |
| 16 | 764.3 | 769.7 | +5.4 |
| 17 | 785.4 | 801.5 | +16.1 |
| 18 | 876.3 | 875.7 | -0.6 |
| 19 | 881.1 | 891.7 | +10.6 |
| 20 | 909.9 | 914.3 | +4.4 |
| 21 | 943.2 | 937.0 | -6.2 |
| 22 | 972.6 | 958.1 | -14.5 |
| 23 | 984.6 | 984.3 | -0.3 |
| 24 | 1000.6 | 1008.9 | +8.3 |
| 25 | 1011.8 | 1025.5 | +13.7 |
| 26 | 1046.2 | 1041.1 | -5.2 |
| 27 | 1073.6 | 1077.3 | +3.7 |
| 28 | 1191.4 | 1169.3 | -22.2 |
| 29 | 1211.9 | 1201.3 | -10.6 |
| 30 | 1255.8 | 1262.3 | +6.5 |
| 31 | 1324.2 | 1322.1 | -2.1 |
| 32 | 1335.6 | 1337.7 | +2.1 |
| 33 | 1342.6 | 1341.4 | -1.2 |
| 34 | 1431.8 | 1444.7 | +12.9 |
| 35 | 1442.4 | 1453.5 | +11.1 |
| 36 | 1487.5 | 1504.2 | +16.7 |
| 37 | 1505.7 | 1515.7 | +10.0 |
| 38 | 1550.0 | 1563.5 | +13.5 |
| 39 | 1596.7 | 1619.8 | +23.1 |
| 40 | 1650.1 | 1689.8 | +39.7 |
| 41 | 1661.5 | 1694.2 | +32.6 |
| 42 | 3153.4 | 3198.5 | +45.1 |
| 43 | 3160.1 | 3204.8 | +44.8 |
| 44 | 3171.0 | 3216.0 | +45.0 |
| 45 | 3183.9 | 3228.0 | +44.1 |
| 46 | 3191.7 | 3235.3 | +43.6 |
| 47 | 3236.3 | 3277.5 | +41.2 |
| 48 | 3253.8 | 3294.8 | +41.0 |
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, 2026-10-06 05:41:06 → 2026-10-06 06:22:12, 2466 s, peak 3.02 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest