carbazole+OH C12H9NO
A2_5714da246b · SMILES Oc1cccc2c1[nH]c1ccccc12 · InChIKey QBPAUIDFWFXLKB-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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 | -323.0 | -272.4 | +50.6 |
| 2 | 92.9 | 109.1 | +16.2 |
| 3 | 128.9 | 141.8 | +12.9 |
| 4 | 174.0 | 198.0 | +24.0 |
| 5 | 190.6 | 244.9 | +54.3 |
| 6 | 236.0 | 251.5 | +15.5 |
| 7 | 293.8 | 305.3 | +11.4 |
| 8 | 324.4 | 328.0 | +3.6 |
| 9 | 344.8 | 359.4 | +14.6 |
| 10 | 441.4 | 448.9 | +7.5 |
| 11 | 450.5 | 454.1 | +3.6 |
| 12 | 517.7 | 523.6 | +5.9 |
| 13 | 544.9 | 559.7 | +14.8 |
| 14 | 569.3 | 579.1 | +9.9 |
| 15 | 573.7 | 584.2 | +10.6 |
| 16 | 596.1 | 601.4 | +5.3 |
| 17 | 598.2 | 614.1 | +15.9 |
| 18 | 648.1 | 653.4 | +5.3 |
| 19 | 722.1 | 728.3 | +6.1 |
| 20 | 723.0 | 741.9 | +18.9 |
| 21 | 757.2 | 772.6 | +15.4 |
| 22 | 764.2 | 780.0 | +15.8 |
| 23 | 797.7 | 817.0 | +19.3 |
| 24 | 856.2 | 864.1 | +7.9 |
| 25 | 858.6 | 880.7 | +22.1 |
| 26 | 873.7 | 882.2 | +8.5 |
| 27 | 879.6 | 903.4 | +23.8 |
| 28 | 925.0 | 944.9 | +20.0 |
| 29 | 937.9 | 957.5 | +19.7 |
| 30 | 943.6 | 981.1 | +37.5 |
| 31 | 966.4 | 999.9 | +33.6 |
| 32 | 1047.2 | 1056.9 | +9.7 |
| 33 | 1080.1 | 1090.3 | +10.2 |
| 34 | 1101.8 | 1114.0 | +12.2 |
| 35 | 1148.7 | 1156.5 | +7.8 |
| 36 | 1185.0 | 1181.1 | -3.9 |
| 37 | 1191.8 | 1192.4 | +0.7 |
| 38 | 1209.0 | 1224.8 | +15.8 |
| 39 | 1243.5 | 1252.8 | +9.3 |
| 40 | 1264.2 | 1275.3 | +11.1 |
| 41 | 1302.8 | 1315.8 | +13.0 |
| 42 | 1341.7 | 1339.8 | -2.0 |
| 43 | 1351.1 | 1345.4 | -5.7 |
| 44 | 1372.8 | 1371.4 | -1.4 |
| 45 | 1389.8 | 1381.1 | -8.7 |
| 46 | 1446.3 | 1453.7 | +7.4 |
| 47 | 1478.8 | 1493.4 | +14.6 |
| 48 | 1508.3 | 1520.5 | +12.2 |
| 49 | 1539.2 | 1559.7 | +20.5 |
| 50 | 1555.4 | 1578.2 | +22.8 |
| 51 | 1634.6 | 1666.7 | +32.0 |
| 52 | 1644.0 | 1677.5 | +33.5 |
| 53 | 1671.1 | 1708.0 | +36.9 |
| 54 | 1682.6 | 1727.8 | +45.2 |
| 55 | 3181.8 | 3225.1 | +43.3 |
| 56 | 3188.1 | 3231.5 | +43.4 |
| 57 | 3191.2 | 3233.9 | +42.8 |
| 58 | 3198.3 | 3241.7 | +43.3 |
| 59 | 3206.0 | 3248.9 | +42.9 |
| 60 | 3209.8 | 3252.8 | +43.0 |
| 61 | 3216.5 | 3259.4 | +42.9 |
| 62 | 3667.1 | 3715.4 | +48.3 |
| 63 | 3780.1 | 3819.2 | +39.1 |
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 06:13:17 → 2026-10-12 07:30:49, 4651 s, peak 4.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest