naphthalene+CN C11H7N
B_6aa211768a · SMILES N#Cc1cccc2ccccc12 · InChIKey YJMNOKOLADGBKA-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 106.7 | 124.1 | +17.4 |
| 2 | 134.6 | 152.8 | +18.3 |
| 3 | 176.7 | 189.7 | +13.0 |
| 4 | 209.0 | 218.7 | +9.8 |
| 5 | 359.6 | 372.7 | +13.1 |
| 6 | 382.0 | 399.8 | +17.7 |
| 7 | 439.6 | 442.6 | +3.0 |
| 8 | 467.6 | 479.7 | +12.1 |
| 9 | 481.0 | 490.9 | +9.9 |
| 10 | 500.2 | 506.5 | +6.3 |
| 11 | 550.3 | 554.5 | +4.2 |
| 12 | 590.6 | 603.8 | +13.2 |
| 13 | 606.0 | 618.0 | +12.0 |
| 14 | 653.2 | 665.2 | +12.0 |
| 15 | 705.9 | 711.7 | +5.8 |
| 16 | 755.1 | 763.5 | +8.3 |
| 17 | 793.8 | 806.5 | +12.7 |
| 18 | 806.4 | 810.4 | +4.0 |
| 19 | 823.5 | 836.6 | +13.1 |
| 20 | 872.8 | 881.6 | +8.8 |
| 21 | 889.7 | 907.5 | +17.8 |
| 22 | 932.9 | 958.1 | +25.2 |
| 23 | 965.0 | 996.4 | +31.4 |
| 24 | 986.1 | 1015.9 | +29.9 |
| 25 | 1001.3 | 1028.7 | +27.4 |
| 26 | 1041.1 | 1048.1 | +6.9 |
| 27 | 1059.7 | 1070.3 | +10.6 |
| 28 | 1104.8 | 1111.3 | +6.5 |
| 29 | 1179.9 | 1171.4 | -8.6 |
| 30 | 1196.3 | 1190.0 | -6.3 |
| 31 | 1202.6 | 1203.5 | +0.9 |
| 32 | 1251.0 | 1241.9 | -9.1 |
| 33 | 1261.5 | 1271.9 | +10.4 |
| 34 | 1302.5 | 1311.7 | +9.2 |
| 35 | 1382.9 | 1367.9 | -15.0 |
| 36 | 1411.8 | 1418.8 | +7.0 |
| 37 | 1438.0 | 1443.6 | +5.6 |
| 38 | 1487.2 | 1497.0 | +9.8 |
| 39 | 1507.9 | 1523.7 | +15.8 |
| 40 | 1562.7 | 1591.0 | +28.3 |
| 41 | 1630.0 | 1666.2 | +36.2 |
| 42 | 1646.9 | 1673.0 | +26.0 |
| 43 | 1679.3 | 1722.2 | +42.9 |
| 44 | 2340.3 | 2380.5 | +40.3 |
| 45 | 3184.0 | 3227.3 | +43.3 |
| 46 | 3188.0 | 3230.7 | +42.7 |
| 47 | 3195.1 | 3237.6 | +42.5 |
| 48 | 3206.4 | 3248.9 | +42.5 |
| 49 | 3207.9 | 3249.9 | +42.0 |
| 50 | 3215.6 | 3257.8 | +42.3 |
| 51 | 3223.0 | 3264.9 | +41.9 |
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 15:52:53 → 2026-10-06 16:39:25, 2792 s, peak 3.32 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest