naphthalene+CH3+CN C12H9N
B_30022fd926 · SMILES Cc1ccc2cccc(C#N)c2c1 · InChIKey SHAQJHACORKYGS-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 | 84.8 | 102.8 | +18.1 |
| 2 | 90.7 | 137.7 | +47.0 |
| 3 | 124.5 | 141.5 | +16.9 |
| 4 | 144.1 | 160.7 | +16.6 |
| 5 | 193.5 | 202.0 | +8.5 |
| 6 | 269.1 | 280.9 | +11.8 |
| 7 | 284.4 | 297.8 | +13.4 |
| 8 | 388.3 | 396.4 | +8.2 |
| 9 | 391.2 | 405.7 | +14.5 |
| 10 | 435.9 | 442.6 | +6.7 |
| 11 | 469.4 | 479.0 | +9.6 |
| 12 | 491.7 | 496.4 | +4.7 |
| 13 | 518.0 | 523.5 | +5.5 |
| 14 | 518.6 | 527.5 | +8.8 |
| 15 | 590.7 | 602.6 | +11.9 |
| 16 | 605.0 | 618.1 | +13.2 |
| 17 | 666.7 | 679.0 | +12.3 |
| 18 | 712.1 | 717.3 | +5.1 |
| 19 | 719.5 | 725.5 | +6.0 |
| 20 | 768.1 | 777.9 | +9.8 |
| 21 | 806.1 | 816.5 | +10.4 |
| 22 | 849.1 | 862.2 | +13.2 |
| 23 | 870.9 | 879.9 | +9.0 |
| 24 | 914.9 | 924.7 | +9.8 |
| 25 | 918.1 | 927.9 | +9.8 |
| 26 | 932.5 | 952.5 | +20.0 |
| 27 | 970.4 | 995.2 | +24.8 |
| 28 | 984.9 | 1018.2 | +33.3 |
| 29 | 1029.5 | 1036.0 | +6.5 |
| 30 | 1058.8 | 1067.0 | +8.2 |
| 31 | 1077.8 | 1086.8 | +9.1 |
| 32 | 1103.0 | 1109.4 | +6.4 |
| 33 | 1188.1 | 1177.1 | -11.0 |
| 34 | 1198.6 | 1203.2 | +4.6 |
| 35 | 1223.1 | 1237.8 | +14.7 |
| 36 | 1251.9 | 1240.8 | -11.1 |
| 37 | 1272.0 | 1281.8 | +9.8 |
| 38 | 1305.5 | 1313.9 | +8.5 |
| 39 | 1367.7 | 1360.9 | -6.8 |
| 40 | 1412.4 | 1415.1 | +2.7 |
| 41 | 1425.9 | 1429.5 | +3.6 |
| 42 | 1443.7 | 1455.5 | +11.8 |
| 43 | 1484.4 | 1501.5 | +17.1 |
| 44 | 1500.4 | 1516.2 | +15.8 |
| 45 | 1512.8 | 1519.9 | +7.1 |
| 46 | 1524.8 | 1537.9 | +13.2 |
| 47 | 1558.4 | 1586.2 | +27.8 |
| 48 | 1627.4 | 1663.3 | +35.9 |
| 49 | 1649.2 | 1678.3 | +29.1 |
| 50 | 1685.5 | 1728.7 | +43.2 |
| 51 | 2339.3 | 2379.5 | +40.2 |
| 52 | 3044.1 | 3079.2 | +35.1 |
| 53 | 3095.1 | 3145.3 | +50.2 |
| 54 | 3134.1 | 3180.8 | +46.7 |
| 55 | 3178.0 | 3221.4 | +43.4 |
| 56 | 3186.5 | 3229.6 | +43.1 |
| 57 | 3195.5 | 3238.8 | +43.3 |
| 58 | 3197.8 | 3241.2 | +43.4 |
| 59 | 3206.8 | 3249.1 | +42.3 |
| 60 | 3220.9 | 3262.8 | +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 02:02:24 → 2026-10-06 03:14:51, 4346 s, peak 4.06 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest