carbazole+OH C12H9NO
A2_c0d747f921 · SMILES Oc1ccc2[nH]c3ccccc3c2c1 · InChIKey ZIKXHZSORLSPCO-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 90.8 | 103.1 | +12.3 |
| 2 | 129.3 | 140.7 | +11.4 |
| 3 | 185.5 | 191.9 | +6.4 |
| 4 | 217.0 | 231.4 | +14.5 |
| 5 | 273.1 | 293.2 | +20.1 |
| 6 | 307.5 | 321.0 | +13.5 |
| 7 | 323.1 | 392.8 | +69.7 |
| 8 | 383.1 | 403.8 | +20.7 |
| 9 | 396.0 | 409.6 | +13.6 |
| 10 | 405.8 | 410.4 | +4.6 |
| 11 | 433.3 | 442.6 | +9.3 |
| 12 | 452.1 | 455.4 | +3.3 |
| 13 | 523.0 | 526.9 | +3.9 |
| 14 | 535.9 | 541.1 | +5.2 |
| 15 | 576.7 | 590.8 | +14.0 |
| 16 | 618.7 | 634.0 | +15.3 |
| 17 | 636.7 | 642.0 | +5.3 |
| 18 | 651.4 | 655.6 | +4.2 |
| 19 | 732.0 | 750.7 | +18.7 |
| 20 | 746.3 | 752.7 | +6.4 |
| 21 | 757.1 | 774.7 | +17.6 |
| 22 | 779.9 | 793.8 | +13.9 |
| 23 | 817.2 | 836.7 | +19.5 |
| 24 | 835.3 | 849.5 | +14.2 |
| 25 | 842.8 | 860.8 | +18.0 |
| 26 | 858.0 | 877.0 | +19.0 |
| 27 | 869.2 | 878.8 | +9.6 |
| 28 | 923.2 | 934.6 | +11.4 |
| 29 | 924.8 | 953.6 | +28.8 |
| 30 | 925.9 | 955.3 | +29.5 |
| 31 | 964.2 | 997.6 | +33.4 |
| 32 | 1033.3 | 1041.5 | +8.2 |
| 33 | 1049.9 | 1058.5 | +8.6 |
| 34 | 1138.4 | 1143.4 | +5.0 |
| 35 | 1149.6 | 1153.4 | +3.7 |
| 36 | 1186.0 | 1184.3 | -1.8 |
| 37 | 1204.0 | 1218.0 | +14.0 |
| 38 | 1227.2 | 1236.9 | +9.6 |
| 39 | 1244.0 | 1251.7 | +7.7 |
| 40 | 1256.1 | 1261.7 | +5.6 |
| 41 | 1286.4 | 1296.3 | +9.9 |
| 42 | 1323.7 | 1335.8 | +12.1 |
| 43 | 1357.8 | 1343.8 | -14.1 |
| 44 | 1375.2 | 1366.7 | -8.5 |
| 45 | 1400.2 | 1393.8 | -6.5 |
| 46 | 1439.7 | 1444.0 | +4.2 |
| 47 | 1498.6 | 1513.7 | +15.0 |
| 48 | 1520.6 | 1535.2 | +14.6 |
| 49 | 1533.1 | 1556.7 | +23.6 |
| 50 | 1543.4 | 1565.4 | +22.0 |
| 51 | 1631.8 | 1663.4 | +31.6 |
| 52 | 1648.0 | 1681.1 | +33.1 |
| 53 | 1670.3 | 1707.8 | +37.5 |
| 54 | 1687.9 | 1733.5 | +45.6 |
| 55 | 3169.1 | 3213.6 | +44.5 |
| 56 | 3180.6 | 3223.9 | +43.4 |
| 57 | 3186.6 | 3230.2 | +43.6 |
| 58 | 3192.4 | 3235.7 | +43.3 |
| 59 | 3197.3 | 3240.6 | +43.3 |
| 60 | 3208.9 | 3252.2 | +43.3 |
| 61 | 3219.5 | 3262.4 | +42.9 |
| 62 | 3668.7 | 3715.9 | +47.2 |
| 63 | 3754.7 | 3794.5 | +39.8 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 23:17:45 → 2026-10-13 01:33:38, 8152 s, peak 4.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest