naphthalene+CN C11H7N
B_a41f4cff9d · SMILES N#Cc1ccc2ccccc2c1 · InChIKey AZKDTTQQTKDXLH-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 | 89.8 | 108.7 | +18.9 |
| 2 | 137.1 | 158.9 | +21.8 |
| 3 | 182.7 | 189.1 | +6.3 |
| 4 | 225.8 | 245.8 | +20.0 |
| 5 | 356.1 | 367.5 | +11.4 |
| 6 | 391.9 | 402.3 | +10.4 |
| 7 | 398.4 | 407.6 | +9.1 |
| 8 | 451.8 | 467.3 | +15.4 |
| 9 | 490.1 | 500.9 | +10.8 |
| 10 | 518.0 | 522.3 | +4.3 |
| 11 | 565.3 | 579.1 | +13.8 |
| 12 | 575.5 | 590.1 | +14.6 |
| 13 | 632.6 | 637.0 | +4.5 |
| 14 | 661.4 | 674.7 | +13.3 |
| 15 | 687.0 | 691.1 | +4.2 |
| 16 | 765.9 | 777.8 | +11.9 |
| 17 | 781.5 | 791.7 | +10.2 |
| 18 | 782.5 | 798.4 | +15.9 |
| 19 | 837.9 | 851.8 | +13.9 |
| 20 | 882.6 | 903.3 | +20.7 |
| 21 | 898.1 | 905.7 | +7.6 |
| 22 | 920.2 | 947.7 | +27.5 |
| 23 | 962.5 | 983.7 | +21.2 |
| 24 | 974.4 | 995.1 | +20.7 |
| 25 | 976.2 | 1006.5 | +30.3 |
| 26 | 997.7 | 1028.7 | +31.0 |
| 27 | 1051.3 | 1062.2 | +10.9 |
| 28 | 1154.4 | 1159.9 | +5.5 |
| 29 | 1186.8 | 1170.2 | -16.6 |
| 30 | 1190.1 | 1192.7 | +2.6 |
| 31 | 1195.9 | 1208.3 | +12.4 |
| 32 | 1246.9 | 1242.7 | -4.2 |
| 33 | 1287.4 | 1295.7 | +8.4 |
| 34 | 1300.6 | 1310.3 | +9.7 |
| 35 | 1391.0 | 1393.4 | +2.5 |
| 36 | 1413.8 | 1406.1 | -7.8 |
| 37 | 1421.5 | 1428.0 | +6.5 |
| 38 | 1481.9 | 1498.1 | +16.2 |
| 39 | 1516.1 | 1531.2 | +15.1 |
| 40 | 1556.7 | 1584.1 | +27.5 |
| 41 | 1620.9 | 1652.4 | +31.5 |
| 42 | 1656.8 | 1685.4 | +28.5 |
| 43 | 1684.1 | 1731.8 | +47.7 |
| 44 | 2346.4 | 2386.0 | +39.7 |
| 45 | 3183.9 | 3226.9 | +42.9 |
| 46 | 3188.0 | 3231.4 | +43.3 |
| 47 | 3191.7 | 3234.5 | +42.8 |
| 48 | 3201.3 | 3244.0 | +42.6 |
| 49 | 3207.6 | 3250.4 | +42.8 |
| 50 | 3214.1 | 3256.2 | +42.1 |
| 51 | 3221.5 | 3263.2 | +41.8 |
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, 2026-10-07 04:01:33 → 2026-10-07 04:45:31, 2638 s, peak 3.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest