carbazole+CN C13H8N2
A2_d70ab74cc8 · SMILES N#Cc1cccc2c1[nH]c1ccccc12 · InChIKey GWTCYEKJBUXRTD-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 | 82.7 | 95.8 | +13.1 |
| 2 | 99.0 | 117.5 | +18.5 |
| 3 | 116.1 | 129.6 | +13.6 |
| 4 | 182.4 | 199.0 | +16.6 |
| 5 | 232.5 | 241.6 | +9.1 |
| 6 | 295.6 | 306.8 | +11.2 |
| 7 | 302.2 | 313.4 | +11.2 |
| 8 | 412.8 | 422.1 | +9.4 |
| 9 | 414.8 | 433.0 | +18.2 |
| 10 | 423.2 | 435.4 | +12.2 |
| 11 | 429.6 | 446.1 | +16.5 |
| 12 | 449.7 | 458.9 | +9.1 |
| 13 | 521.6 | 528.6 | +7.0 |
| 14 | 566.0 | 581.5 | +15.4 |
| 15 | 576.7 | 581.9 | +5.2 |
| 16 | 578.1 | 591.4 | +13.3 |
| 17 | 616.0 | 625.5 | +9.6 |
| 18 | 619.2 | 633.1 | +13.9 |
| 19 | 653.6 | 658.8 | +5.1 |
| 20 | 709.2 | 715.0 | +5.8 |
| 21 | 750.0 | 765.0 | +15.0 |
| 22 | 764.1 | 780.5 | +16.4 |
| 23 | 769.3 | 784.7 | +15.4 |
| 24 | 817.5 | 835.6 | +18.1 |
| 25 | 849.6 | 857.5 | +7.9 |
| 26 | 865.5 | 886.2 | +20.7 |
| 27 | 881.4 | 888.0 | +6.6 |
| 28 | 919.1 | 928.5 | +9.3 |
| 29 | 920.9 | 951.2 | +30.3 |
| 30 | 931.3 | 964.0 | +32.8 |
| 31 | 962.7 | 996.8 | +34.1 |
| 32 | 973.0 | 1004.5 | +31.4 |
| 33 | 1047.4 | 1056.4 | +9.0 |
| 34 | 1085.4 | 1096.7 | +11.3 |
| 35 | 1097.2 | 1105.7 | +8.5 |
| 36 | 1148.9 | 1153.2 | +4.3 |
| 37 | 1189.6 | 1180.6 | -9.0 |
| 38 | 1201.6 | 1200.0 | -1.6 |
| 39 | 1248.5 | 1252.5 | +4.1 |
| 40 | 1257.2 | 1268.7 | +11.5 |
| 41 | 1270.2 | 1281.9 | +11.7 |
| 42 | 1311.0 | 1313.8 | +2.8 |
| 43 | 1344.8 | 1335.0 | -9.8 |
| 44 | 1364.8 | 1354.1 | -10.7 |
| 45 | 1386.7 | 1372.7 | -14.0 |
| 46 | 1443.5 | 1451.1 | +7.7 |
| 47 | 1473.7 | 1489.7 | +16.0 |
| 48 | 1501.4 | 1514.4 | +13.0 |
| 49 | 1533.8 | 1553.4 | +19.5 |
| 50 | 1546.6 | 1566.6 | +20.0 |
| 51 | 1630.6 | 1662.9 | +32.3 |
| 52 | 1641.0 | 1676.7 | +35.7 |
| 53 | 1656.7 | 1690.7 | +34.0 |
| 54 | 1677.3 | 1722.3 | +45.0 |
| 55 | 2335.2 | 2374.2 | +39.1 |
| 56 | 3186.3 | 3229.0 | +42.7 |
| 57 | 3192.1 | 3235.1 | +43.1 |
| 58 | 3196.8 | 3239.0 | +42.2 |
| 59 | 3202.4 | 3245.1 | +42.7 |
| 60 | 3209.6 | 3251.9 | +42.4 |
| 61 | 3214.0 | 3256.2 | +42.2 |
| 62 | 3221.6 | 3263.9 | +42.3 |
| 63 | 3648.6 | 3694.0 | +45.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-13 21:26:05 → 2026-10-14 02:23:43, 17857 s, peak 4.63 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest