carbazole+Cl C12H8ClN
A2_7e40bff2a4 · SMILES Clc1cccc2[nH]c3ccccc3c12 · InChIKey BKBSXIWYKWFQBX-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 | 87.5 | 102.0 | +14.5 |
| 2 | 114.7 | 127.1 | +12.3 |
| 3 | 158.1 | 163.3 | +5.2 |
| 4 | 207.1 | 221.1 | +14.0 |
| 5 | 285.9 | 302.9 | +16.9 |
| 6 | 298.5 | 305.0 | +6.5 |
| 7 | 308.6 | 317.9 | +9.2 |
| 8 | 356.5 | 386.7 | +30.2 |
| 9 | 382.5 | 389.5 | +7.0 |
| 10 | 443.8 | 450.1 | +6.3 |
| 11 | 470.5 | 475.5 | +5.1 |
| 12 | 525.5 | 538.1 | +12.6 |
| 13 | 549.1 | 553.9 | +4.7 |
| 14 | 562.3 | 567.4 | +5.1 |
| 15 | 582.4 | 597.7 | +15.4 |
| 16 | 589.7 | 610.7 | +21.0 |
| 17 | 659.0 | 664.0 | +5.0 |
| 18 | 676.5 | 683.1 | +6.6 |
| 19 | 735.2 | 751.0 | +15.8 |
| 20 | 760.3 | 775.9 | +15.6 |
| 21 | 771.3 | 789.3 | +18.0 |
| 22 | 786.0 | 793.2 | +7.2 |
| 23 | 796.8 | 816.6 | +19.8 |
| 24 | 861.1 | 883.0 | +21.9 |
| 25 | 866.3 | 886.5 | +20.2 |
| 26 | 879.5 | 899.7 | +20.3 |
| 27 | 933.6 | 963.8 | +30.1 |
| 28 | 949.7 | 965.0 | +15.3 |
| 29 | 951.2 | 983.0 | +31.8 |
| 30 | 973.6 | 1005.5 | +31.9 |
| 31 | 1018.6 | 1026.8 | +8.2 |
| 32 | 1052.7 | 1060.4 | +7.8 |
| 33 | 1096.7 | 1105.7 | +9.0 |
| 34 | 1143.0 | 1149.9 | +6.9 |
| 35 | 1174.0 | 1175.8 | +1.8 |
| 36 | 1187.6 | 1184.8 | -2.8 |
| 37 | 1208.0 | 1213.8 | +5.8 |
| 38 | 1248.0 | 1252.1 | +4.1 |
| 39 | 1260.6 | 1269.7 | +9.0 |
| 40 | 1316.3 | 1316.0 | -0.3 |
| 41 | 1326.8 | 1337.6 | +10.8 |
| 42 | 1365.8 | 1349.8 | -16.0 |
| 43 | 1385.8 | 1361.5 | -24.2 |
| 44 | 1438.2 | 1445.2 | +7.0 |
| 45 | 1472.4 | 1488.3 | +15.9 |
| 46 | 1502.2 | 1513.6 | +11.4 |
| 47 | 1528.9 | 1550.7 | +21.8 |
| 48 | 1542.0 | 1562.3 | +20.2 |
| 49 | 1618.3 | 1653.3 | +35.0 |
| 50 | 1631.3 | 1663.4 | +32.0 |
| 51 | 1663.6 | 1699.5 | +36.0 |
| 52 | 1678.0 | 1722.6 | +44.6 |
| 53 | 3184.8 | 3227.9 | +43.2 |
| 54 | 3192.4 | 3235.5 | +43.1 |
| 55 | 3195.9 | 3239.2 | +43.3 |
| 56 | 3207.6 | 3250.5 | +42.9 |
| 57 | 3208.1 | 3251.3 | +43.2 |
| 58 | 3226.0 | 3268.6 | +42.6 |
| 59 | 3234.8 | 3277.8 | +43.0 |
| 60 | 3663.6 | 3710.4 | +46.8 |
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 03:26:29 → 2026-10-11 04:44:09, 4660 s, peak 4.33 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest