carbazole+CN C13H8N2
A2_c7459d6e8f · SMILES N#Cc1ccc2c(c1)[nH]c1ccccc12 · InChIKey VEQWEUBVPCXIDK-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 | 62.5 | 75.8 | +13.4 |
| 2 | 120.3 | 139.7 | +19.4 |
| 3 | 140.2 | 154.0 | +13.8 |
| 4 | 169.9 | 185.6 | +15.6 |
| 5 | 225.4 | 234.9 | +9.5 |
| 6 | 291.0 | 304.9 | +13.9 |
| 7 | 308.4 | 323.7 | +15.3 |
| 8 | 360.4 | 367.6 | +7.2 |
| 9 | 363.3 | 372.2 | +8.9 |
| 10 | 424.0 | 436.9 | +12.9 |
| 11 | 454.6 | 462.9 | +8.2 |
| 12 | 496.2 | 503.8 | +7.6 |
| 13 | 504.3 | 521.5 | +17.2 |
| 14 | 532.2 | 537.7 | +5.5 |
| 15 | 573.8 | 578.6 | +4.8 |
| 16 | 578.0 | 593.3 | +15.3 |
| 17 | 590.6 | 599.9 | +9.3 |
| 18 | 648.0 | 663.3 | +15.3 |
| 19 | 672.0 | 678.9 | +7.0 |
| 20 | 731.4 | 739.1 | +7.8 |
| 21 | 741.5 | 757.9 | +16.4 |
| 22 | 761.4 | 779.6 | +18.1 |
| 23 | 776.4 | 783.0 | +6.6 |
| 24 | 784.7 | 802.1 | +17.4 |
| 25 | 835.0 | 851.9 | +17.0 |
| 26 | 863.4 | 887.7 | +24.3 |
| 27 | 873.9 | 889.0 | +15.2 |
| 28 | 880.6 | 898.9 | +18.3 |
| 29 | 931.4 | 968.3 | +36.9 |
| 30 | 951.4 | 971.4 | +20.0 |
| 31 | 962.1 | 981.0 | +18.9 |
| 32 | 972.9 | 1006.6 | +33.7 |
| 33 | 1017.5 | 1025.8 | +8.3 |
| 34 | 1047.7 | 1057.5 | +9.8 |
| 35 | 1140.9 | 1148.4 | +7.5 |
| 36 | 1164.3 | 1167.2 | +2.9 |
| 37 | 1173.4 | 1183.6 | +10.2 |
| 38 | 1190.4 | 1184.9 | -5.5 |
| 39 | 1244.6 | 1247.2 | +2.6 |
| 40 | 1258.0 | 1264.3 | +6.2 |
| 41 | 1275.4 | 1286.5 | +11.1 |
| 42 | 1328.1 | 1321.3 | -6.8 |
| 43 | 1344.9 | 1343.6 | -1.3 |
| 44 | 1368.4 | 1355.5 | -12.9 |
| 45 | 1376.0 | 1369.0 | -7.0 |
| 46 | 1420.0 | 1423.3 | +3.3 |
| 47 | 1490.9 | 1505.4 | +14.5 |
| 48 | 1506.8 | 1520.4 | +13.6 |
| 49 | 1533.5 | 1554.7 | +21.2 |
| 50 | 1546.6 | 1566.5 | +19.9 |
| 51 | 1609.0 | 1640.1 | +31.2 |
| 52 | 1633.4 | 1665.4 | +32.0 |
| 53 | 1666.9 | 1703.1 | +36.3 |
| 54 | 1680.8 | 1726.7 | +45.9 |
| 55 | 2343.6 | 2383.6 | +39.9 |
| 56 | 3186.9 | 3229.5 | +42.7 |
| 57 | 3193.3 | 3236.1 | +42.9 |
| 58 | 3201.1 | 3243.3 | +42.3 |
| 59 | 3202.8 | 3245.6 | +42.8 |
| 60 | 3214.5 | 3256.7 | +42.2 |
| 61 | 3214.7 | 3257.3 | +42.6 |
| 62 | 3226.0 | 3267.9 | +41.9 |
| 63 | 3663.1 | 3709.8 | +46.7 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-13 08:16:45 → 2026-10-13 11:03:02, 9976 s, peak 4.53 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest