carbazole+CHO C13H9NO
A2_4241274de1 · SMILES O=Cc1ccc2[nH]c3ccccc3c2c1 · InChIKey WRBOHOGDAJPJOQ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 68.9 | 86.3 | +17.4 |
| 2 | 126.3 | 135.4 | +9.1 |
| 3 | 144.9 | 152.3 | +7.4 |
| 4 | 148.8 | 169.7 | +20.9 |
| 5 | 250.6 | 258.8 | +8.1 |
| 6 | 252.1 | 262.3 | +10.2 |
| 7 | 303.1 | 313.0 | +9.9 |
| 8 | 347.3 | 359.2 | +12.0 |
| 9 | 361.7 | 364.4 | +2.7 |
| 10 | 391.7 | 414.4 | +22.7 |
| 11 | 437.6 | 444.9 | +7.3 |
| 12 | 457.1 | 460.9 | +3.8 |
| 13 | 474.8 | 478.8 | +4.0 |
| 14 | 523.3 | 527.6 | +4.4 |
| 15 | 577.2 | 590.6 | +13.4 |
| 16 | 602.7 | 613.1 | +10.4 |
| 17 | 610.4 | 614.8 | +4.4 |
| 18 | 638.2 | 642.2 | +4.1 |
| 19 | 694.1 | 699.7 | +5.6 |
| 20 | 746.6 | 762.0 | +15.4 |
| 21 | 761.9 | 780.3 | +18.4 |
| 22 | 773.6 | 780.4 | +6.8 |
| 23 | 789.8 | 803.4 | +13.6 |
| 24 | 829.4 | 839.8 | +10.4 |
| 25 | 830.7 | 842.4 | +11.8 |
| 26 | 862.6 | 877.4 | +14.8 |
| 27 | 870.0 | 882.5 | +12.4 |
| 28 | 904.7 | 925.1 | +20.4 |
| 29 | 920.3 | 929.8 | +9.5 |
| 30 | 928.9 | 959.3 | +30.3 |
| 31 | 967.2 | 989.3 | +22.1 |
| 32 | 971.0 | 1003.9 | +32.9 |
| 33 | 1029.6 | 1041.8 | +12.3 |
| 34 | 1033.3 | 1049.8 | +16.5 |
| 35 | 1050.7 | 1057.8 | +7.2 |
| 36 | 1136.6 | 1144.5 | +7.9 |
| 37 | 1154.2 | 1156.9 | +2.8 |
| 38 | 1185.1 | 1181.6 | -3.6 |
| 39 | 1208.1 | 1218.4 | +10.3 |
| 40 | 1241.1 | 1246.9 | +5.8 |
| 41 | 1249.4 | 1254.5 | +5.1 |
| 42 | 1273.9 | 1281.5 | +7.6 |
| 43 | 1327.0 | 1333.6 | +6.7 |
| 44 | 1336.2 | 1338.2 | +2.0 |
| 45 | 1368.0 | 1355.9 | -12.1 |
| 46 | 1389.8 | 1371.9 | -18.0 |
| 47 | 1437.0 | 1438.8 | +1.8 |
| 48 | 1445.6 | 1448.1 | +2.5 |
| 49 | 1496.0 | 1509.6 | +13.6 |
| 50 | 1510.2 | 1526.6 | +16.5 |
| 51 | 1523.4 | 1544.5 | +21.1 |
| 52 | 1541.4 | 1562.0 | +20.5 |
| 53 | 1622.4 | 1655.0 | +32.6 |
| 54 | 1636.9 | 1669.1 | +32.2 |
| 55 | 1663.3 | 1697.7 | +34.5 |
| 56 | 1681.6 | 1726.5 | +44.9 |
| 57 | 1790.6 | 1824.0 | +33.4 |
| 58 | 2895.9 | 2946.9 | +51.1 |
| 59 | 3180.1 | 3223.6 | +43.5 |
| 60 | 3185.6 | 3228.2 | +42.6 |
| 61 | 3191.6 | 3234.2 | +42.6 |
| 62 | 3194.2 | 3237.3 | +43.1 |
| 63 | 3201.4 | 3244.2 | +42.8 |
| 64 | 3212.9 | 3255.0 | +42.2 |
| 65 | 3222.3 | 3265.4 | +43.1 |
| 66 | 3658.5 | 3705.0 | +46.5 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-16 05:29:45 → 2026-10-16 07:17:08, 6440 s, peak 4.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest