naphthalene+OH+CN C11H7NO
B_96af4fd613 · SMILES N#Cc1cccc2c(O)cccc12 · InChIKey DAWMAWYJUCCMHQ-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 | 76.9 | 92.9 | +16.0 |
| 2 | 135.7 | 154.5 | +18.8 |
| 3 | 152.8 | 179.8 | +27.0 |
| 4 | 177.6 | 189.8 | +12.1 |
| 5 | 229.3 | 274.6 | +45.3 |
| 6 | 264.2 | 285.6 | +21.5 |
| 7 | 320.5 | 351.6 | +31.1 |
| 8 | 403.2 | 413.0 | +9.8 |
| 9 | 406.7 | 424.6 | +17.9 |
| 10 | 455.3 | 464.3 | +9.0 |
| 11 | 475.6 | 486.0 | +10.4 |
| 12 | 509.3 | 513.1 | +3.8 |
| 13 | 533.7 | 539.1 | +5.4 |
| 14 | 558.2 | 570.6 | +12.4 |
| 15 | 592.1 | 606.9 | +14.8 |
| 16 | 600.6 | 612.0 | +11.4 |
| 17 | 651.7 | 659.4 | +7.7 |
| 18 | 678.4 | 692.6 | +14.3 |
| 19 | 741.8 | 752.7 | +10.9 |
| 20 | 797.0 | 800.4 | +3.4 |
| 21 | 800.5 | 813.4 | +12.9 |
| 22 | 827.4 | 845.0 | +17.6 |
| 23 | 865.8 | 874.5 | +8.8 |
| 24 | 901.5 | 920.5 | +19.1 |
| 25 | 914.3 | 932.4 | +18.1 |
| 26 | 923.5 | 940.9 | +17.4 |
| 27 | 968.1 | 999.0 | +30.9 |
| 28 | 982.0 | 1011.7 | +29.7 |
| 29 | 1089.3 | 1097.8 | +8.4 |
| 30 | 1106.6 | 1112.7 | +6.0 |
| 31 | 1169.7 | 1179.8 | +10.1 |
| 32 | 1198.2 | 1193.8 | -4.4 |
| 33 | 1212.3 | 1213.0 | +0.7 |
| 34 | 1232.2 | 1234.1 | +1.9 |
| 35 | 1258.0 | 1259.5 | +1.5 |
| 36 | 1269.7 | 1283.1 | +13.5 |
| 37 | 1322.7 | 1327.2 | +4.6 |
| 38 | 1390.7 | 1389.8 | -0.9 |
| 39 | 1407.5 | 1414.9 | +7.4 |
| 40 | 1461.1 | 1471.3 | +10.2 |
| 41 | 1467.9 | 1483.2 | +15.3 |
| 42 | 1511.9 | 1529.1 | +17.1 |
| 43 | 1567.0 | 1598.3 | +31.3 |
| 44 | 1634.8 | 1670.7 | +36.0 |
| 45 | 1646.1 | 1674.1 | +28.0 |
| 46 | 1683.7 | 1724.1 | +40.5 |
| 47 | 2341.1 | 2382.0 | +41.0 |
| 48 | 3169.4 | 3216.7 | +47.3 |
| 49 | 3198.7 | 3240.9 | +42.3 |
| 50 | 3208.8 | 3250.9 | +42.2 |
| 51 | 3219.2 | 3261.6 | +42.4 |
| 52 | 3223.8 | 3265.8 | +41.9 |
| 53 | 3225.3 | 3267.3 | +42.0 |
| 54 | 3771.3 | 3811.6 | +40.2 |
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 03:07:30 → 2026-10-07 04:06:24, 3534 s, peak 3.81 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest