azulene+CONH2 C11H9NO
B_2de7227ecb · SMILES NC(=O)c1ccc2cccccc1-2 · InChIKey UKQGRFHJKRMHOB-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 | 58.0 | 87.5 | +29.6 |
| 2 | 93.3 | 104.7 | +11.4 |
| 3 | 169.6 | 179.7 | +10.2 |
| 4 | 176.8 | 188.9 | +12.1 |
| 5 | 217.7 | 230.1 | +12.4 |
| 6 | 312.9 | 316.1 | +3.2 |
| 7 | 330.1 | 330.6 | +0.5 |
| 8 | 384.4 | 383.3 | -1.1 |
| 9 | 401.0 | 406.8 | +5.8 |
| 10 | 425.7 | 436.7 | +11.0 |
| 11 | 431.1 | 444.1 | +13.0 |
| 12 | 489.2 | 493.0 | +3.8 |
| 13 | 528.0 | 541.6 | +13.7 |
| 14 | 559.6 | 553.5 | -6.1 |
| 15 | 592.0 | 606.6 | +14.6 |
| 16 | 619.5 | 635.1 | +15.6 |
| 17 | 658.2 | 660.2 | +2.0 |
| 18 | 703.9 | 693.7 | -10.1 |
| 19 | 736.4 | 739.2 | +2.8 |
| 20 | 748.3 | 756.0 | +7.7 |
| 21 | 783.6 | 769.7 | -13.9 |
| 22 | 790.9 | 799.7 | +8.8 |
| 23 | 802.0 | 815.8 | +13.8 |
| 24 | 891.0 | 894.2 | +3.2 |
| 25 | 894.5 | 906.1 | +11.7 |
| 26 | 922.1 | 948.8 | +26.7 |
| 27 | 970.0 | 954.9 | -15.1 |
| 28 | 981.2 | 991.0 | +9.8 |
| 29 | 991.8 | 995.6 | +3.8 |
| 30 | 1010.4 | 1016.1 | +5.7 |
| 31 | 1040.2 | 1041.8 | +1.6 |
| 32 | 1068.2 | 1058.2 | -10.0 |
| 33 | 1088.1 | 1091.2 | +3.2 |
| 34 | 1111.2 | 1125.2 | +14.0 |
| 35 | 1202.0 | 1185.9 | -16.1 |
| 36 | 1231.3 | 1217.8 | -13.4 |
| 37 | 1256.4 | 1264.8 | +8.4 |
| 38 | 1303.7 | 1318.1 | +14.4 |
| 39 | 1335.4 | 1328.4 | -7.0 |
| 40 | 1348.7 | 1339.7 | -9.0 |
| 41 | 1378.6 | 1391.8 | +13.2 |
| 42 | 1443.3 | 1457.9 | +14.6 |
| 43 | 1467.7 | 1482.1 | +14.4 |
| 44 | 1479.9 | 1492.8 | +13.0 |
| 45 | 1509.8 | 1523.6 | +13.8 |
| 46 | 1560.8 | 1577.9 | +17.1 |
| 47 | 1594.2 | 1618.3 | +24.1 |
| 48 | 1641.0 | 1661.8 | +20.8 |
| 49 | 1649.2 | 1684.2 | +35.0 |
| 50 | 1657.9 | 1692.0 | +34.2 |
| 51 | 1753.5 | 1784.4 | +30.9 |
| 52 | 3153.1 | 3198.1 | +45.0 |
| 53 | 3160.3 | 3204.9 | +44.6 |
| 54 | 3177.8 | 3221.8 | +43.9 |
| 55 | 3188.2 | 3231.7 | +43.5 |
| 56 | 3211.0 | 3257.1 | +46.1 |
| 57 | 3217.7 | 3260.3 | +42.7 |
| 58 | 3241.8 | 3283.5 | +41.7 |
| 59 | 3573.6 | 3622.6 | +49.0 |
| 60 | 3692.0 | 3741.4 | +49.4 |
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, 2026-10-06 00:33:43 → 2026-10-06 01:41:59, 4096 s, peak 4.04 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest