naphthalene+OH+CN C11H7NO
B_63e282724f · SMILES N#Cc1cccc2cc(O)ccc12 · InChIKey BSQTUYCOTSTNLF-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | 95.3 | 110.3 | +15.0 |
| 2 | 130.1 | 146.8 | +16.7 |
| 3 | 134.9 | 153.0 | +18.1 |
| 4 | 204.4 | 217.9 | +13.5 |
| 5 | 297.2 | 310.1 | +12.9 |
| 6 | 302.4 | 315.9 | +13.4 |
| 7 | 390.6 | 407.3 | +16.7 |
| 8 | 398.1 | 414.2 | +16.1 |
| 9 | 401.2 | 452.4 | +51.1 |
| 10 | 447.9 | 456.9 | +9.0 |
| 11 | 464.6 | 478.4 | +13.9 |
| 12 | 476.1 | 483.0 | +6.8 |
| 13 | 530.2 | 542.4 | +12.2 |
| 14 | 555.4 | 561.0 | +5.5 |
| 15 | 603.8 | 616.5 | +12.8 |
| 16 | 627.8 | 642.3 | +14.5 |
| 17 | 650.8 | 665.5 | +14.7 |
| 18 | 712.0 | 718.1 | +6.1 |
| 19 | 733.8 | 737.5 | +3.7 |
| 20 | 761.0 | 775.6 | +14.6 |
| 21 | 799.7 | 818.0 | +18.2 |
| 22 | 845.2 | 855.2 | +10.1 |
| 23 | 848.2 | 865.3 | +17.1 |
| 24 | 854.5 | 874.5 | +20.1 |
| 25 | 921.7 | 949.7 | +28.0 |
| 26 | 975.6 | 985.7 | +10.1 |
| 27 | 977.5 | 1007.6 | +30.1 |
| 28 | 982.3 | 1014.9 | +32.6 |
| 29 | 1044.1 | 1053.4 | +9.2 |
| 30 | 1102.6 | 1110.7 | +8.1 |
| 31 | 1176.8 | 1176.4 | -0.4 |
| 32 | 1196.3 | 1186.1 | -10.1 |
| 33 | 1210.4 | 1209.5 | -0.9 |
| 34 | 1223.7 | 1244.2 | +20.5 |
| 35 | 1259.6 | 1267.2 | +7.6 |
| 36 | 1297.3 | 1304.6 | +7.3 |
| 37 | 1331.8 | 1333.2 | +1.4 |
| 38 | 1391.7 | 1387.8 | -3.9 |
| 39 | 1414.1 | 1422.9 | +8.8 |
| 40 | 1434.7 | 1441.4 | +6.7 |
| 41 | 1492.1 | 1509.6 | +17.6 |
| 42 | 1516.3 | 1533.5 | +17.3 |
| 43 | 1576.6 | 1607.3 | +30.7 |
| 44 | 1635.0 | 1670.9 | +35.9 |
| 45 | 1650.2 | 1678.9 | +28.8 |
| 46 | 1684.3 | 1725.4 | +41.1 |
| 47 | 2341.4 | 2381.6 | +40.2 |
| 48 | 3169.7 | 3213.9 | +44.3 |
| 49 | 3186.2 | 3229.5 | +43.3 |
| 50 | 3206.6 | 3249.0 | +42.4 |
| 51 | 3207.0 | 3249.3 | +42.3 |
| 52 | 3223.8 | 3265.8 | +42.0 |
| 53 | 3224.0 | 3266.5 | +42.4 |
| 54 | 3745.7 | 3784.8 | +39.1 |
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 16:17:59 → 2026-10-06 17:14:22, 3383 s, peak 3.73 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest