carbazole+OH C12H9NO
A2_ac0d67ce8b · SMILES Oc1cccc2[nH]c3ccccc3c12 · InChIKey UEOHATPGKDSULR-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 | 77.5 | 104.2 | +26.7 |
| 2 | 110.4 | 124.0 | +13.5 |
| 3 | 177.6 | 191.1 | +13.5 |
| 4 | 228.8 | 242.8 | +13.9 |
| 5 | 271.5 | 301.7 | +30.2 |
| 6 | 286.1 | 323.4 | +37.3 |
| 7 | 319.0 | 347.9 | +29.0 |
| 8 | 359.6 | 369.9 | +10.3 |
| 9 | 364.6 | 370.6 | +6.0 |
| 10 | 425.4 | 428.6 | +3.3 |
| 11 | 440.2 | 449.0 | +8.8 |
| 12 | 535.2 | 549.2 | +13.9 |
| 13 | 548.1 | 553.9 | +5.8 |
| 14 | 561.3 | 565.3 | +4.0 |
| 15 | 577.0 | 581.7 | +4.7 |
| 16 | 583.0 | 598.0 | +15.0 |
| 17 | 622.6 | 641.1 | +18.5 |
| 18 | 664.6 | 669.8 | +5.2 |
| 19 | 709.2 | 715.6 | +6.5 |
| 20 | 729.3 | 744.6 | +15.4 |
| 21 | 748.7 | 765.5 | +16.8 |
| 22 | 767.0 | 785.2 | +18.2 |
| 23 | 783.0 | 805.7 | +22.6 |
| 24 | 811.5 | 817.7 | +6.2 |
| 25 | 847.5 | 871.1 | +23.6 |
| 26 | 850.2 | 875.5 | +25.4 |
| 27 | 879.3 | 886.8 | +7.5 |
| 28 | 902.6 | 938.9 | +36.4 |
| 29 | 947.5 | 982.8 | +35.3 |
| 30 | 960.5 | 993.7 | +33.1 |
| 31 | 1017.5 | 1025.1 | +7.5 |
| 32 | 1051.0 | 1061.6 | +10.6 |
| 33 | 1077.9 | 1087.4 | +9.5 |
| 34 | 1093.3 | 1099.7 | +6.5 |
| 35 | 1147.6 | 1153.7 | +6.1 |
| 36 | 1186.2 | 1179.0 | -7.2 |
| 37 | 1195.3 | 1190.8 | -4.5 |
| 38 | 1205.3 | 1217.6 | +12.3 |
| 39 | 1245.0 | 1256.0 | +11.0 |
| 40 | 1266.8 | 1277.5 | +10.7 |
| 41 | 1308.9 | 1313.5 | +4.6 |
| 42 | 1343.2 | 1348.1 | +4.9 |
| 43 | 1353.5 | 1359.1 | +5.6 |
| 44 | 1374.5 | 1363.0 | -11.5 |
| 45 | 1391.4 | 1376.7 | -14.7 |
| 46 | 1448.6 | 1454.8 | +6.2 |
| 47 | 1493.9 | 1510.4 | +16.5 |
| 48 | 1507.2 | 1519.8 | +12.6 |
| 49 | 1532.1 | 1550.9 | +18.8 |
| 50 | 1557.7 | 1578.7 | +21.0 |
| 51 | 1631.0 | 1662.6 | +31.6 |
| 52 | 1639.6 | 1673.6 | +33.9 |
| 53 | 1671.9 | 1707.5 | +35.6 |
| 54 | 1681.5 | 1724.9 | +43.4 |
| 55 | 3165.5 | 3211.9 | +46.4 |
| 56 | 3186.2 | 3229.6 | +43.3 |
| 57 | 3189.8 | 3233.0 | +43.2 |
| 58 | 3197.6 | 3240.9 | +43.2 |
| 59 | 3206.0 | 3249.2 | +43.1 |
| 60 | 3210.7 | 3253.4 | +42.8 |
| 61 | 3220.6 | 3263.2 | +42.6 |
| 62 | 3664.8 | 3711.8 | +47.0 |
| 63 | 3778.9 | 3816.3 | +37.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 13:04:48 → 2026-10-12 15:13:49, 7740 s, peak 4.34 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest