carbazole+Cl C12H8ClN
A2_724c683611 · SMILES Clc1ccc2c(c1)[nH]c1ccccc12 · InChIKey LOQQFCPPDBFFSO-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 | 66.7 | 81.1 | +14.4 |
| 2 | 144.7 | 156.2 | +11.5 |
| 3 | 163.4 | 170.9 | +7.4 |
| 4 | 196.1 | 209.4 | +13.4 |
| 5 | 278.0 | 283.1 | +5.1 |
| 6 | 286.9 | 302.5 | +15.7 |
| 7 | 334.9 | 349.2 | +14.3 |
| 8 | 358.3 | 363.9 | +5.6 |
| 9 | 362.5 | 374.3 | +11.8 |
| 10 | 439.6 | 451.4 | +11.9 |
| 11 | 456.1 | 465.7 | +9.6 |
| 12 | 512.3 | 516.6 | +4.3 |
| 13 | 529.4 | 533.6 | +4.2 |
| 14 | 571.6 | 575.9 | +4.3 |
| 15 | 579.6 | 594.8 | +15.2 |
| 16 | 605.9 | 627.6 | +21.7 |
| 17 | 658.6 | 663.8 | +5.2 |
| 18 | 709.0 | 716.3 | +7.3 |
| 19 | 737.0 | 754.8 | +17.8 |
| 20 | 759.7 | 775.3 | +15.6 |
| 21 | 767.0 | 778.4 | +11.4 |
| 22 | 776.2 | 794.5 | +18.3 |
| 23 | 820.6 | 837.7 | +17.1 |
| 24 | 848.4 | 873.3 | +24.9 |
| 25 | 861.2 | 886.0 | +24.8 |
| 26 | 879.1 | 887.0 | +7.9 |
| 27 | 920.6 | 931.6 | +11.0 |
| 28 | 926.5 | 964.5 | +38.0 |
| 29 | 940.9 | 973.1 | +32.2 |
| 30 | 968.3 | 1002.6 | +34.3 |
| 31 | 1019.7 | 1027.7 | +8.1 |
| 32 | 1049.0 | 1058.2 | +9.1 |
| 33 | 1092.1 | 1105.0 | +13.0 |
| 34 | 1140.0 | 1147.2 | +7.3 |
| 35 | 1159.5 | 1161.4 | +1.9 |
| 36 | 1189.1 | 1183.6 | -5.5 |
| 37 | 1241.8 | 1243.4 | +1.5 |
| 38 | 1244.3 | 1249.9 | +5.5 |
| 39 | 1270.9 | 1279.0 | +8.1 |
| 40 | 1306.4 | 1314.7 | +8.3 |
| 41 | 1339.8 | 1326.7 | -13.1 |
| 42 | 1366.5 | 1351.6 | -15.0 |
| 43 | 1374.6 | 1367.8 | -6.8 |
| 44 | 1422.1 | 1424.0 | +1.9 |
| 45 | 1485.4 | 1501.6 | +16.2 |
| 46 | 1506.6 | 1519.6 | +13.0 |
| 47 | 1523.0 | 1544.9 | +21.8 |
| 48 | 1542.7 | 1562.1 | +19.4 |
| 49 | 1620.0 | 1652.0 | +32.0 |
| 50 | 1635.1 | 1667.4 | +32.4 |
| 51 | 1663.2 | 1699.6 | +36.4 |
| 52 | 1679.3 | 1725.8 | +46.4 |
| 53 | 3183.7 | 3226.8 | +43.1 |
| 54 | 3189.5 | 3232.9 | +43.4 |
| 55 | 3196.6 | 3239.3 | +42.7 |
| 56 | 3200.0 | 3243.1 | +43.1 |
| 57 | 3211.4 | 3254.0 | +42.6 |
| 58 | 3220.2 | 3263.1 | +43.0 |
| 59 | 3229.6 | 3271.8 | +42.1 |
| 60 | 3664.6 | 3710.9 | +46.3 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-10 22:43:51 → 2026-10-11 00:00:32, 4601 s, peak 4.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest