naphthalene+CH3+CN C12H9N
B_5f503c9cfc · SMILES Cc1ccc2cc(C#N)ccc2c1 · InChIKey YYQROUFJRZIQNQ-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 | 68.5 | 48.0 | -20.5 |
| 2 | 95.6 | 87.3 | -8.3 |
| 3 | 129.6 | 149.2 | +19.7 |
| 4 | 167.5 | 183.7 | +16.3 |
| 5 | 183.4 | 189.0 | +5.6 |
| 6 | 264.5 | 272.2 | +7.7 |
| 7 | 297.2 | 313.2 | +16.0 |
| 8 | 368.2 | 373.2 | +5.0 |
| 9 | 401.6 | 415.5 | +13.9 |
| 10 | 411.4 | 419.1 | +7.7 |
| 11 | 473.4 | 489.0 | +15.5 |
| 12 | 492.7 | 502.7 | +10.1 |
| 13 | 526.8 | 531.1 | +4.3 |
| 14 | 561.1 | 565.6 | +4.5 |
| 15 | 576.5 | 590.9 | +14.4 |
| 16 | 580.2 | 592.3 | +12.1 |
| 17 | 668.8 | 682.4 | +13.5 |
| 18 | 680.8 | 684.1 | +3.3 |
| 19 | 760.5 | 768.1 | +7.7 |
| 20 | 778.0 | 794.6 | +16.6 |
| 21 | 819.9 | 830.8 | +11.0 |
| 22 | 835.8 | 846.0 | +10.3 |
| 23 | 836.3 | 849.1 | +12.8 |
| 24 | 906.3 | 925.6 | +19.4 |
| 25 | 919.2 | 946.2 | +27.0 |
| 26 | 940.5 | 948.8 | +8.3 |
| 27 | 973.9 | 996.0 | +22.2 |
| 28 | 975.1 | 1001.5 | +26.3 |
| 29 | 985.7 | 1003.8 | +18.1 |
| 30 | 1036.8 | 1040.1 | +3.3 |
| 31 | 1076.7 | 1085.1 | +8.4 |
| 32 | 1161.0 | 1161.8 | +0.8 |
| 33 | 1181.1 | 1189.4 | +8.3 |
| 34 | 1197.2 | 1190.7 | -6.5 |
| 35 | 1208.6 | 1215.6 | +7.0 |
| 36 | 1254.5 | 1247.8 | -6.7 |
| 37 | 1293.6 | 1302.0 | +8.4 |
| 38 | 1303.5 | 1312.5 | +9.0 |
| 39 | 1380.6 | 1388.6 | +8.0 |
| 40 | 1417.9 | 1411.0 | -6.9 |
| 41 | 1424.3 | 1426.3 | +2.1 |
| 42 | 1443.6 | 1454.4 | +10.8 |
| 43 | 1448.9 | 1468.7 | +19.9 |
| 44 | 1512.3 | 1517.7 | +5.4 |
| 45 | 1518.6 | 1524.6 | +5.9 |
| 46 | 1529.2 | 1548.1 | +19.0 |
| 47 | 1551.7 | 1577.9 | +26.2 |
| 48 | 1618.4 | 1649.9 | +31.5 |
| 49 | 1661.4 | 1692.4 | +31.0 |
| 50 | 1687.8 | 1734.9 | +47.1 |
| 51 | 2344.6 | 2384.8 | +40.2 |
| 52 | 3043.2 | 3078.3 | +35.2 |
| 53 | 3094.5 | 3144.8 | +50.3 |
| 54 | 3130.9 | 3177.6 | +46.8 |
| 55 | 3178.1 | 3222.4 | +44.3 |
| 56 | 3179.5 | 3222.9 | +43.3 |
| 57 | 3191.0 | 3233.8 | +42.9 |
| 58 | 3197.2 | 3240.3 | +43.1 |
| 59 | 3206.1 | 3249.0 | +42.9 |
| 60 | 3220.8 | 3262.9 | +42.1 |
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 12:40:32 → 2026-10-06 13:52:40, 4328 s, peak 3.95 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest