naphthalene+CH3+CN C12H9N
B_3f63ae899a · SMILES Cc1cc(C#N)cc2ccccc12 · InChIKey NHYPGDDZJABUAG-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 | 88.8 | 109.0 | +20.2 |
| 2 | 132.1 | 154.2 | +22.1 |
| 3 | 143.7 | 157.2 | +13.4 |
| 4 | 175.5 | 205.8 | +30.3 |
| 5 | 205.4 | 252.1 | +46.7 |
| 6 | 264.6 | 283.0 | +18.4 |
| 7 | 279.5 | 289.5 | +10.0 |
| 8 | 396.2 | 399.8 | +3.5 |
| 9 | 414.4 | 429.8 | +15.4 |
| 10 | 414.9 | 431.3 | +16.4 |
| 11 | 454.9 | 468.8 | +13.8 |
| 12 | 512.9 | 518.5 | +5.6 |
| 13 | 535.9 | 542.9 | +7.0 |
| 14 | 538.3 | 546.1 | +7.8 |
| 15 | 589.1 | 604.1 | +15.0 |
| 16 | 602.5 | 615.3 | +12.8 |
| 17 | 635.5 | 640.4 | +5.0 |
| 18 | 663.0 | 676.5 | +13.4 |
| 19 | 749.2 | 757.4 | +8.1 |
| 20 | 769.0 | 779.9 | +10.8 |
| 21 | 791.1 | 806.5 | +15.4 |
| 22 | 873.7 | 894.2 | +20.5 |
| 23 | 888.1 | 895.4 | +7.3 |
| 24 | 899.9 | 910.1 | +10.2 |
| 25 | 912.0 | 940.0 | +28.0 |
| 26 | 962.7 | 983.3 | +20.5 |
| 27 | 973.4 | 995.9 | +22.5 |
| 28 | 996.5 | 1026.6 | +30.1 |
| 29 | 1017.8 | 1029.5 | +11.7 |
| 30 | 1056.7 | 1066.6 | +9.9 |
| 31 | 1078.1 | 1090.3 | +12.2 |
| 32 | 1093.4 | 1102.2 | +8.8 |
| 33 | 1161.8 | 1167.1 | +5.2 |
| 34 | 1195.8 | 1189.6 | -6.2 |
| 35 | 1203.6 | 1213.8 | +10.2 |
| 36 | 1258.6 | 1246.7 | -11.9 |
| 37 | 1274.3 | 1280.4 | +6.2 |
| 38 | 1313.7 | 1322.7 | +9.0 |
| 39 | 1391.3 | 1392.9 | +1.5 |
| 40 | 1409.3 | 1415.1 | +5.8 |
| 41 | 1438.3 | 1443.4 | +5.1 |
| 42 | 1445.3 | 1463.0 | +17.7 |
| 43 | 1459.4 | 1477.4 | +18.0 |
| 44 | 1499.9 | 1517.0 | +17.2 |
| 45 | 1514.4 | 1526.8 | +12.3 |
| 46 | 1532.5 | 1545.7 | +13.2 |
| 47 | 1556.6 | 1584.5 | +27.9 |
| 48 | 1625.1 | 1657.4 | +32.2 |
| 49 | 1659.0 | 1688.9 | +29.9 |
| 50 | 1679.4 | 1725.5 | +46.1 |
| 51 | 2344.6 | 2384.9 | +40.3 |
| 52 | 3045.9 | 3081.8 | +35.9 |
| 53 | 3097.7 | 3148.4 | +50.7 |
| 54 | 3134.6 | 3181.7 | +47.0 |
| 55 | 3184.9 | 3227.8 | +42.9 |
| 56 | 3194.0 | 3237.1 | +43.1 |
| 57 | 3206.8 | 3249.7 | +42.9 |
| 58 | 3207.1 | 3250.0 | +42.9 |
| 59 | 3209.9 | 3252.7 | +42.8 |
| 60 | 3218.3 | 3262.3 | +43.9 |
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 03:59:35 → 2026-10-06 05:07:50, 4095 s, peak 4.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest