azulene+CONH2 C11H9NO
B_af81556699 · SMILES NC(=O)c1ccccc2cccc1-2 · InChIKey ZKPLTKJWUZOJDL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 62.6 | 93.4 | +30.8 |
| 2 | 94.8 | 112.5 | +17.7 |
| 3 | 161.0 | 171.6 | +10.6 |
| 4 | 185.9 | 197.8 | +11.8 |
| 5 | 207.9 | 219.7 | +11.7 |
| 6 | 249.8 | 290.5 | +40.7 |
| 7 | 305.1 | 304.6 | -0.5 |
| 8 | 329.9 | 326.9 | -2.9 |
| 9 | 365.5 | 369.8 | +4.3 |
| 10 | 398.2 | 394.3 | -3.9 |
| 11 | 468.8 | 450.8 | -18.1 |
| 12 | 489.0 | 493.6 | +4.6 |
| 13 | 536.7 | 544.0 | +7.3 |
| 14 | 576.5 | 584.3 | +7.8 |
| 15 | 603.6 | 616.6 | +13.0 |
| 16 | 627.9 | 623.1 | -4.8 |
| 17 | 672.5 | 642.7 | -29.8 |
| 18 | 712.5 | 684.2 | -28.2 |
| 19 | 740.3 | 742.8 | +2.5 |
| 20 | 753.3 | 761.4 | +8.1 |
| 21 | 782.1 | 773.1 | -8.9 |
| 22 | 800.3 | 805.7 | +5.4 |
| 23 | 819.0 | 809.8 | -9.2 |
| 24 | 845.8 | 849.7 | +3.9 |
| 25 | 864.0 | 869.0 | +5.0 |
| 26 | 916.5 | 916.2 | -0.3 |
| 27 | 940.6 | 936.5 | -4.2 |
| 28 | 963.2 | 965.9 | +2.7 |
| 29 | 992.6 | 996.0 | +3.4 |
| 30 | 1008.6 | 1017.5 | +8.8 |
| 31 | 1015.5 | 1030.5 | +15.0 |
| 32 | 1057.0 | 1041.5 | -15.5 |
| 33 | 1101.2 | 1106.8 | +5.7 |
| 34 | 1112.5 | 1122.6 | +10.1 |
| 35 | 1127.1 | 1126.6 | -0.5 |
| 36 | 1199.3 | 1187.5 | -11.8 |
| 37 | 1266.8 | 1243.0 | -23.7 |
| 38 | 1275.3 | 1283.5 | +8.2 |
| 39 | 1310.8 | 1322.1 | +11.4 |
| 40 | 1345.1 | 1327.3 | -17.8 |
| 41 | 1368.6 | 1390.5 | +21.9 |
| 42 | 1405.6 | 1422.2 | +16.5 |
| 43 | 1438.2 | 1447.5 | +9.3 |
| 44 | 1497.0 | 1509.1 | +12.1 |
| 45 | 1508.5 | 1522.4 | +13.9 |
| 46 | 1557.1 | 1570.6 | +13.5 |
| 47 | 1592.0 | 1623.5 | +31.6 |
| 48 | 1621.7 | 1650.5 | +28.8 |
| 49 | 1632.8 | 1656.3 | +23.6 |
| 50 | 1659.9 | 1694.9 | +35.0 |
| 51 | 1783.0 | 1813.9 | +30.9 |
| 52 | 3153.4 | 3198.8 | +45.3 |
| 53 | 3163.6 | 3208.2 | +44.6 |
| 54 | 3186.9 | 3230.6 | +43.7 |
| 55 | 3206.2 | 3250.7 | +44.5 |
| 56 | 3221.5 | 3262.9 | +41.4 |
| 57 | 3242.1 | 3283.7 | +41.6 |
| 58 | 3268.6 | 3311.9 | +43.3 |
| 59 | 3588.2 | 3636.9 | +48.7 |
| 60 | 3718.8 | 3767.7 | +48.9 |
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 09:44:14 → 2026-10-07 10:55:07, 4252 s, peak 4.1 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest