carbazole+Cl C12H8ClN
A2_bebd41726d · SMILES Clc1cccc2c1[nH]c1ccccc12 · InChIKey DBDCPKPHHCECLZ-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 | 87.6 | 98.5 | +10.9 |
| 2 | 118.6 | 130.9 | +12.3 |
| 3 | 148.6 | 155.1 | +6.4 |
| 4 | 212.1 | 227.6 | +15.5 |
| 5 | 268.7 | 272.1 | +3.4 |
| 6 | 293.6 | 305.3 | +11.7 |
| 7 | 301.7 | 316.0 | +14.3 |
| 8 | 378.7 | 394.2 | +15.5 |
| 9 | 389.9 | 401.8 | +11.9 |
| 10 | 442.0 | 449.9 | +7.9 |
| 11 | 460.0 | 464.7 | +4.7 |
| 12 | 519.2 | 536.1 | +17.0 |
| 13 | 556.9 | 561.3 | +4.4 |
| 14 | 573.5 | 580.5 | +7.0 |
| 15 | 575.5 | 589.5 | +14.0 |
| 16 | 587.0 | 603.1 | +16.2 |
| 17 | 645.4 | 649.9 | +4.5 |
| 18 | 695.8 | 701.2 | +5.4 |
| 19 | 739.2 | 757.6 | +18.4 |
| 20 | 760.5 | 774.6 | +14.1 |
| 21 | 763.5 | 781.3 | +17.8 |
| 22 | 802.2 | 821.8 | +19.6 |
| 23 | 821.9 | 830.4 | +8.6 |
| 24 | 862.1 | 880.4 | +18.3 |
| 25 | 873.0 | 883.1 | +10.2 |
| 26 | 894.0 | 902.5 | +8.4 |
| 27 | 896.2 | 929.8 | +33.6 |
| 28 | 928.1 | 961.7 | +33.6 |
| 29 | 950.9 | 986.5 | +35.6 |
| 30 | 969.4 | 1001.5 | +32.1 |
| 31 | 1041.1 | 1052.5 | +11.4 |
| 32 | 1051.9 | 1061.3 | +9.3 |
| 33 | 1086.8 | 1096.5 | +9.7 |
| 34 | 1144.3 | 1150.4 | +6.2 |
| 35 | 1172.2 | 1173.8 | +1.5 |
| 36 | 1190.0 | 1184.1 | -5.8 |
| 37 | 1219.2 | 1222.9 | +3.7 |
| 38 | 1245.0 | 1251.5 | +6.5 |
| 39 | 1264.7 | 1276.1 | +11.4 |
| 40 | 1312.3 | 1317.6 | +5.3 |
| 41 | 1344.3 | 1335.4 | -8.9 |
| 42 | 1363.2 | 1351.5 | -11.7 |
| 43 | 1382.1 | 1368.1 | -13.9 |
| 44 | 1436.8 | 1442.3 | +5.5 |
| 45 | 1472.0 | 1487.5 | +15.4 |
| 46 | 1503.1 | 1515.3 | +12.2 |
| 47 | 1530.2 | 1550.5 | +20.3 |
| 48 | 1546.9 | 1567.1 | +20.2 |
| 49 | 1618.0 | 1654.0 | +36.0 |
| 50 | 1633.5 | 1665.2 | +31.7 |
| 51 | 1665.6 | 1702.0 | +36.4 |
| 52 | 1681.2 | 1726.3 | +45.1 |
| 53 | 3184.3 | 3227.2 | +42.9 |
| 54 | 3190.6 | 3233.9 | +43.3 |
| 55 | 3193.3 | 3236.0 | +42.7 |
| 56 | 3200.8 | 3243.8 | +43.0 |
| 57 | 3208.2 | 3251.2 | +42.9 |
| 58 | 3212.2 | 3255.1 | +42.9 |
| 59 | 3223.2 | 3265.7 | +42.5 |
| 60 | 3665.4 | 3711.2 | +45.8 |
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 18:08:22 → 2026-10-11 19:26:06, 4663 s, peak 4.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest