azulene+CN C11H7N
B_a533db6c15 · SMILES N#Cc1ccc2cccccc1-2 · InChIKey NOUOSAZUOXMSHD-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 95.1 | 106.9 | +11.8 |
| 2 | 118.4 | 134.6 | +16.1 |
| 3 | 170.6 | 185.4 | +14.8 |
| 4 | 205.6 | 221.9 | +16.3 |
| 5 | 325.7 | 326.2 | +0.5 |
| 6 | 335.8 | 347.7 | +11.9 |
| 7 | 405.1 | 404.3 | -0.8 |
| 8 | 419.9 | 431.9 | +12.1 |
| 9 | 457.0 | 444.7 | -12.3 |
| 10 | 510.4 | 530.9 | +20.5 |
| 11 | 553.1 | 550.6 | -2.5 |
| 12 | 595.3 | 609.5 | +14.2 |
| 13 | 611.6 | 615.2 | +3.6 |
| 14 | 633.6 | 645.9 | +12.3 |
| 15 | 704.0 | 687.8 | -16.2 |
| 16 | 739.3 | 742.1 | +2.8 |
| 17 | 765.4 | 743.5 | -21.9 |
| 18 | 783.0 | 777.6 | -5.4 |
| 19 | 800.8 | 815.5 | +14.7 |
| 20 | 889.1 | 897.8 | +8.7 |
| 21 | 898.1 | 903.5 | +5.4 |
| 22 | 930.9 | 951.1 | +20.2 |
| 23 | 972.0 | 961.4 | -10.6 |
| 24 | 989.7 | 985.8 | -4.0 |
| 25 | 1009.2 | 1012.0 | +2.8 |
| 26 | 1012.9 | 1025.5 | +12.6 |
| 27 | 1020.4 | 1033.1 | +12.7 |
| 28 | 1068.9 | 1049.3 | -19.7 |
| 29 | 1081.6 | 1086.3 | +4.7 |
| 30 | 1206.5 | 1178.2 | -28.2 |
| 31 | 1239.3 | 1239.2 | -0.2 |
| 32 | 1260.1 | 1266.1 | +6.1 |
| 33 | 1335.0 | 1326.8 | -8.2 |
| 34 | 1344.3 | 1338.1 | -6.2 |
| 35 | 1361.4 | 1371.2 | +9.8 |
| 36 | 1443.7 | 1449.3 | +5.6 |
| 37 | 1453.3 | 1471.8 | +18.5 |
| 38 | 1480.8 | 1492.1 | +11.4 |
| 39 | 1508.0 | 1519.7 | +11.7 |
| 40 | 1558.6 | 1576.7 | +18.2 |
| 41 | 1596.0 | 1619.5 | +23.4 |
| 42 | 1648.0 | 1687.3 | +39.3 |
| 43 | 1659.2 | 1691.5 | +32.3 |
| 44 | 2327.1 | 2366.5 | +39.5 |
| 45 | 3158.8 | 3203.6 | +44.7 |
| 46 | 3164.4 | 3208.4 | +44.0 |
| 47 | 3170.4 | 3214.3 | +43.9 |
| 48 | 3186.7 | 3230.2 | +43.5 |
| 49 | 3195.2 | 3238.4 | +43.2 |
| 50 | 3237.0 | 3277.4 | +40.5 |
| 51 | 3253.4 | 3294.0 | +40.6 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 07:53:03 → 2026-10-07 08:40:16, 2832 s, peak 3.33 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest