naphthalene+CH3+CN C12H9N
B_44c3726875 · SMILES Cc1ccc2ccc(C#N)cc2c1 · InChIKey XEJYIXSQJAMFDO-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 | 81.0 | 99.0 | +18.1 |
| 2 | 99.8 | 136.2 | +36.4 |
| 3 | 125.3 | 146.0 | +20.7 |
| 4 | 126.1 | 161.6 | +35.5 |
| 5 | 224.9 | 239.7 | +14.7 |
| 6 | 265.6 | 276.2 | +10.6 |
| 7 | 283.2 | 296.5 | +13.3 |
| 8 | 390.5 | 394.0 | +3.5 |
| 9 | 397.8 | 409.8 | +12.0 |
| 10 | 406.4 | 415.9 | +9.5 |
| 11 | 459.5 | 463.4 | +3.9 |
| 12 | 471.9 | 485.1 | +13.2 |
| 13 | 492.9 | 499.2 | +6.3 |
| 14 | 568.7 | 583.8 | +15.1 |
| 15 | 591.3 | 603.9 | +12.7 |
| 16 | 650.8 | 654.6 | +3.8 |
| 17 | 660.5 | 674.6 | +14.1 |
| 18 | 673.5 | 678.1 | +4.6 |
| 19 | 764.7 | 773.4 | +8.7 |
| 20 | 778.4 | 791.0 | +12.6 |
| 21 | 788.5 | 797.1 | +8.6 |
| 22 | 807.9 | 817.2 | +9.3 |
| 23 | 860.7 | 876.0 | +15.3 |
| 24 | 885.6 | 898.1 | +12.5 |
| 25 | 929.9 | 949.1 | +19.1 |
| 26 | 965.7 | 975.5 | +9.8 |
| 27 | 968.0 | 983.8 | +15.8 |
| 28 | 975.2 | 994.7 | +19.5 |
| 29 | 978.6 | 1008.2 | +29.5 |
| 30 | 1041.2 | 1045.6 | +4.4 |
| 31 | 1077.8 | 1088.9 | +11.1 |
| 32 | 1165.2 | 1172.5 | +7.3 |
| 33 | 1187.0 | 1176.1 | -10.9 |
| 34 | 1196.8 | 1208.2 | +11.4 |
| 35 | 1209.8 | 1222.2 | +12.5 |
| 36 | 1242.8 | 1230.3 | -12.5 |
| 37 | 1290.5 | 1296.0 | +5.5 |
| 38 | 1303.0 | 1311.2 | +8.1 |
| 39 | 1377.5 | 1384.9 | +7.4 |
| 40 | 1416.3 | 1407.8 | -8.5 |
| 41 | 1424.6 | 1429.9 | +5.3 |
| 42 | 1444.2 | 1456.8 | +12.6 |
| 43 | 1462.3 | 1483.0 | +20.8 |
| 44 | 1505.5 | 1520.6 | +15.1 |
| 45 | 1512.7 | 1522.3 | +9.5 |
| 46 | 1525.8 | 1537.0 | +11.2 |
| 47 | 1561.7 | 1590.0 | +28.3 |
| 48 | 1616.2 | 1646.2 | +30.0 |
| 49 | 1661.8 | 1693.8 | +32.0 |
| 50 | 1688.6 | 1735.6 | +47.0 |
| 51 | 2345.6 | 2384.7 | +39.1 |
| 52 | 3042.6 | 3077.7 | +35.0 |
| 53 | 3094.1 | 3144.3 | +50.2 |
| 54 | 3129.7 | 3176.5 | +46.8 |
| 55 | 3178.0 | 3221.4 | +43.4 |
| 56 | 3179.4 | 3223.5 | +44.2 |
| 57 | 3190.5 | 3233.7 | +43.2 |
| 58 | 3196.6 | 3239.4 | +42.9 |
| 59 | 3206.0 | 3248.8 | +42.8 |
| 60 | 3221.8 | 3263.9 | +42.0 |
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 02:33:54 → 2026-10-06 03:44:01, 4207 s, peak 3.96 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest