carbazole+Cl C12H8ClN
A2_a59abce698 · SMILES Clc1ccc2[nH]c3ccccc3c2c1 · InChIKey CABSFELLEWZIAK-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 | 82.2 | 99.5 | +17.3 |
| 2 | 122.2 | 133.0 | +10.8 |
| 3 | 151.0 | 157.3 | +6.3 |
| 4 | 205.0 | 217.6 | +12.6 |
| 5 | 290.3 | 305.1 | +14.8 |
| 6 | 306.7 | 312.8 | +6.2 |
| 7 | 323.1 | 347.8 | +24.7 |
| 8 | 344.3 | 354.7 | +10.4 |
| 9 | 373.4 | 397.7 | +24.3 |
| 10 | 433.2 | 444.1 | +10.9 |
| 11 | 452.5 | 459.7 | +7.2 |
| 12 | 478.7 | 483.1 | +4.4 |
| 13 | 528.3 | 533.0 | +4.8 |
| 14 | 575.4 | 590.3 | +14.9 |
| 15 | 594.8 | 613.0 | +18.2 |
| 16 | 613.1 | 618.9 | +5.8 |
| 17 | 639.9 | 643.8 | +3.8 |
| 18 | 704.0 | 710.9 | +6.9 |
| 19 | 736.8 | 756.2 | +19.4 |
| 20 | 759.7 | 777.8 | +18.2 |
| 21 | 783.6 | 800.2 | +16.5 |
| 22 | 792.3 | 800.6 | +8.4 |
| 23 | 810.5 | 829.8 | +19.3 |
| 24 | 860.2 | 874.9 | +14.7 |
| 25 | 867.0 | 884.6 | +17.7 |
| 26 | 887.3 | 904.3 | +17.0 |
| 27 | 895.7 | 912.5 | +16.8 |
| 28 | 927.8 | 959.2 | +31.4 |
| 29 | 929.6 | 963.3 | +33.7 |
| 30 | 969.1 | 1002.3 | +33.2 |
| 31 | 1031.0 | 1039.5 | +8.5 |
| 32 | 1049.8 | 1057.3 | +7.5 |
| 33 | 1093.3 | 1108.7 | +15.4 |
| 34 | 1143.4 | 1148.9 | +5.5 |
| 35 | 1162.3 | 1162.3 | +0.1 |
| 36 | 1187.7 | 1181.3 | -6.4 |
| 37 | 1238.7 | 1244.4 | +5.7 |
| 38 | 1247.2 | 1256.0 | +8.8 |
| 39 | 1269.5 | 1277.7 | +8.2 |
| 40 | 1311.6 | 1302.9 | -8.7 |
| 41 | 1323.4 | 1332.0 | +8.6 |
| 42 | 1360.8 | 1344.6 | -16.2 |
| 43 | 1382.3 | 1361.9 | -20.4 |
| 44 | 1436.9 | 1441.4 | +4.5 |
| 45 | 1485.7 | 1503.1 | +17.4 |
| 46 | 1500.3 | 1515.0 | +14.7 |
| 47 | 1517.1 | 1535.8 | +18.7 |
| 48 | 1540.8 | 1560.8 | +20.1 |
| 49 | 1623.0 | 1656.0 | +33.0 |
| 50 | 1634.2 | 1666.9 | +32.7 |
| 51 | 1663.7 | 1700.3 | +36.6 |
| 52 | 1680.8 | 1726.4 | +45.7 |
| 53 | 3184.0 | 3226.9 | +43.0 |
| 54 | 3190.0 | 3233.1 | +43.1 |
| 55 | 3196.5 | 3239.7 | +43.1 |
| 56 | 3200.2 | 3243.3 | +43.1 |
| 57 | 3211.7 | 3254.4 | +42.7 |
| 58 | 3219.0 | 3261.4 | +42.4 |
| 59 | 3226.6 | 3269.6 | +43.0 |
| 60 | 3665.1 | 3711.5 | +46.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 12:32:59 → 2026-10-11 13:50:42, 4663 s, peak 4.28 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest