naphthalene+CH3+CN C12H9N
B_66d9a51e5c · SMILES Cc1cccc2cc(C#N)ccc12 · InChIKey NLIVVUQRPQKJRR-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 | 80.2 | 91.5 | +11.3 |
| 2 | 131.4 | 152.8 | +21.4 |
| 3 | 141.3 | 154.7 | +13.4 |
| 4 | 182.7 | 222.2 | +39.6 |
| 5 | 223.6 | 244.2 | +20.6 |
| 6 | 250.8 | 257.1 | +6.3 |
| 7 | 275.4 | 284.3 | +8.9 |
| 8 | 393.6 | 399.9 | +6.4 |
| 9 | 413.2 | 421.9 | +8.7 |
| 10 | 443.6 | 451.7 | +8.1 |
| 11 | 453.1 | 470.3 | +17.2 |
| 12 | 484.9 | 489.3 | +4.4 |
| 13 | 540.3 | 546.9 | +6.5 |
| 14 | 561.9 | 570.6 | +8.8 |
| 15 | 579.0 | 591.2 | +12.2 |
| 16 | 598.6 | 609.4 | +10.8 |
| 17 | 661.0 | 674.4 | +13.4 |
| 18 | 669.7 | 675.2 | +5.5 |
| 19 | 730.3 | 736.8 | +6.4 |
| 20 | 772.1 | 780.8 | +8.8 |
| 21 | 805.2 | 817.6 | +12.4 |
| 22 | 844.0 | 852.1 | +8.1 |
| 23 | 844.3 | 858.2 | +13.9 |
| 24 | 906.0 | 920.9 | +14.8 |
| 25 | 929.3 | 946.1 | +16.8 |
| 26 | 950.8 | 961.0 | +10.3 |
| 27 | 973.3 | 1001.0 | +27.6 |
| 28 | 981.8 | 1013.6 | +31.8 |
| 29 | 1004.5 | 1014.8 | +10.3 |
| 30 | 1078.6 | 1084.8 | +6.2 |
| 31 | 1080.6 | 1089.3 | +8.6 |
| 32 | 1111.1 | 1116.1 | +5.0 |
| 33 | 1188.3 | 1191.2 | +2.9 |
| 34 | 1194.6 | 1200.0 | +5.4 |
| 35 | 1204.4 | 1202.2 | -2.2 |
| 36 | 1252.3 | 1244.3 | -8.0 |
| 37 | 1283.5 | 1294.2 | +10.7 |
| 38 | 1302.8 | 1308.4 | +5.6 |
| 39 | 1391.9 | 1385.0 | -6.9 |
| 40 | 1400.9 | 1406.7 | +5.8 |
| 41 | 1416.9 | 1426.3 | +9.3 |
| 42 | 1445.5 | 1459.8 | +14.3 |
| 43 | 1476.8 | 1489.0 | +12.2 |
| 44 | 1506.5 | 1523.0 | +16.4 |
| 45 | 1515.5 | 1523.3 | +7.9 |
| 46 | 1532.6 | 1544.2 | +11.5 |
| 47 | 1551.7 | 1581.6 | +29.9 |
| 48 | 1628.8 | 1660.8 | +32.0 |
| 49 | 1657.8 | 1686.5 | +28.7 |
| 50 | 1677.3 | 1723.8 | +46.4 |
| 51 | 2346.2 | 2386.0 | +39.8 |
| 52 | 3041.8 | 3078.2 | +36.3 |
| 53 | 3092.3 | 3143.2 | +50.9 |
| 54 | 3131.1 | 3178.3 | +47.2 |
| 55 | 3182.3 | 3225.7 | +43.4 |
| 56 | 3190.0 | 3233.3 | +43.3 |
| 57 | 3205.7 | 3248.5 | +42.8 |
| 58 | 3208.9 | 3251.4 | +42.5 |
| 59 | 3210.2 | 3253.1 | +42.9 |
| 60 | 3226.5 | 3269.2 | +42.7 |
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 13:06:07 → 2026-10-06 14:12:54, 4007 s, peak 4.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest