naphthalene+OH+CN C11H7NO
B_df987fb28b · SMILES N#Cc1cccc2ccc(O)cc12 · InChIKey UDGWTXRLMHXQKB-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 | 92.3 | 107.4 | +15.1 |
| 2 | 125.4 | 143.2 | +17.7 |
| 3 | 143.8 | 160.6 | +16.8 |
| 4 | 196.6 | 210.2 | +13.6 |
| 5 | 296.6 | 310.6 | +14.1 |
| 6 | 300.8 | 314.6 | +13.8 |
| 7 | 345.6 | 400.6 | +55.0 |
| 8 | 395.2 | 414.1 | +18.9 |
| 9 | 399.3 | 418.4 | +19.1 |
| 10 | 456.0 | 464.9 | +8.9 |
| 11 | 467.1 | 478.6 | +11.5 |
| 12 | 497.9 | 502.2 | +4.3 |
| 13 | 527.6 | 532.6 | +5.0 |
| 14 | 545.1 | 557.5 | +12.4 |
| 15 | 589.9 | 602.8 | +13.0 |
| 16 | 602.9 | 616.0 | +13.2 |
| 17 | 675.8 | 692.2 | +16.4 |
| 18 | 716.0 | 721.3 | +5.4 |
| 19 | 731.3 | 734.9 | +3.6 |
| 20 | 761.6 | 773.7 | +12.1 |
| 21 | 788.7 | 805.7 | +17.0 |
| 22 | 838.1 | 856.3 | +18.1 |
| 23 | 871.6 | 879.7 | +8.1 |
| 24 | 894.6 | 905.4 | +10.9 |
| 25 | 930.8 | 954.7 | +23.8 |
| 26 | 945.5 | 959.0 | +13.5 |
| 27 | 946.5 | 977.3 | +30.8 |
| 28 | 979.7 | 1012.8 | +33.1 |
| 29 | 1046.3 | 1054.9 | +8.5 |
| 30 | 1104.6 | 1110.6 | +6.0 |
| 31 | 1183.8 | 1171.1 | -12.8 |
| 32 | 1198.8 | 1198.3 | -0.5 |
| 33 | 1215.2 | 1217.3 | +2.1 |
| 34 | 1240.6 | 1251.6 | +11.0 |
| 35 | 1256.0 | 1261.1 | +5.1 |
| 36 | 1292.7 | 1299.7 | +7.0 |
| 37 | 1317.7 | 1327.5 | +9.8 |
| 38 | 1381.0 | 1370.9 | -10.0 |
| 39 | 1417.4 | 1424.3 | +7.0 |
| 40 | 1435.3 | 1440.7 | +5.4 |
| 41 | 1496.0 | 1506.3 | +10.4 |
| 42 | 1518.0 | 1541.0 | +23.1 |
| 43 | 1564.1 | 1593.3 | +29.2 |
| 44 | 1630.7 | 1665.7 | +35.0 |
| 45 | 1651.6 | 1681.7 | +30.1 |
| 46 | 1692.7 | 1731.6 | +38.9 |
| 47 | 2338.9 | 2379.6 | +40.7 |
| 48 | 3172.7 | 3216.5 | +43.8 |
| 49 | 3185.4 | 3228.9 | +43.4 |
| 50 | 3196.7 | 3240.0 | +43.3 |
| 51 | 3208.0 | 3250.3 | +42.3 |
| 52 | 3222.0 | 3264.1 | +42.1 |
| 53 | 3222.6 | 3265.0 | +42.4 |
| 54 | 3753.3 | 3792.0 | +38.7 |
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 19:40:29 → 2026-10-07 20:39:11, 3522 s, peak 3.71 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest