naphthalene+CH3+NH2 C11H11N
B_89b6724a77 · SMILES NCc1cccc2ccccc12 · InChIKey NVSYANRBXPURRQ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 92.0 | 119.2 | +27.2 |
| 2 | 108.7 | 128.2 | +19.5 |
| 3 | 175.5 | 190.0 | +14.5 |
| 4 | 197.9 | 207.3 | +9.3 |
| 5 | 250.8 | 274.8 | +23.9 |
| 6 | 289.1 | 324.8 | +35.7 |
| 7 | 344.4 | 359.1 | +14.7 |
| 8 | 428.7 | 439.9 | +11.1 |
| 9 | 444.1 | 451.5 | +7.5 |
| 10 | 481.7 | 492.0 | +10.3 |
| 11 | 498.7 | 505.6 | +6.9 |
| 12 | 525.0 | 530.2 | +5.1 |
| 13 | 562.5 | 568.8 | +6.2 |
| 14 | 600.1 | 611.1 | +10.9 |
| 15 | 661.3 | 674.3 | +13.0 |
| 16 | 712.9 | 721.8 | +8.9 |
| 17 | 749.1 | 761.2 | +12.0 |
| 18 | 794.6 | 807.2 | +12.6 |
| 19 | 806.1 | 814.5 | +8.4 |
| 20 | 815.4 | 830.5 | +15.1 |
| 21 | 866.4 | 881.5 | +15.1 |
| 22 | 871.2 | 889.8 | +18.5 |
| 23 | 887.2 | 906.7 | +19.5 |
| 24 | 921.0 | 944.0 | +22.9 |
| 25 | 955.8 | 988.7 | +33.0 |
| 26 | 974.0 | 1007.9 | +33.9 |
| 27 | 988.9 | 1009.8 | +20.9 |
| 28 | 995.3 | 1020.6 | +25.3 |
| 29 | 1034.2 | 1053.5 | +19.3 |
| 30 | 1055.0 | 1063.6 | +8.5 |
| 31 | 1099.0 | 1104.4 | +5.4 |
| 32 | 1112.7 | 1127.9 | +15.2 |
| 33 | 1177.8 | 1176.5 | -1.3 |
| 34 | 1184.6 | 1196.3 | +11.6 |
| 35 | 1197.7 | 1201.6 | +3.9 |
| 36 | 1201.5 | 1207.2 | +5.7 |
| 37 | 1248.3 | 1243.6 | -4.7 |
| 38 | 1269.1 | 1278.5 | +9.3 |
| 39 | 1301.4 | 1312.2 | +10.8 |
| 40 | 1314.9 | 1325.4 | +10.5 |
| 41 | 1398.8 | 1390.2 | -8.6 |
| 42 | 1415.4 | 1421.3 | +5.9 |
| 43 | 1436.5 | 1443.3 | +6.8 |
| 44 | 1448.8 | 1464.9 | +16.1 |
| 45 | 1491.0 | 1503.2 | +12.2 |
| 46 | 1509.7 | 1527.8 | +18.0 |
| 47 | 1545.1 | 1556.0 | +10.9 |
| 48 | 1565.2 | 1594.7 | +29.5 |
| 49 | 1635.9 | 1670.9 | +35.1 |
| 50 | 1658.1 | 1683.7 | +25.6 |
| 51 | 1681.9 | 1708.4 | +26.6 |
| 52 | 1689.6 | 1726.6 | +36.9 |
| 53 | 2973.4 | 3023.1 | +49.7 |
| 54 | 3046.9 | 3097.6 | +50.7 |
| 55 | 3172.6 | 3216.7 | +44.1 |
| 56 | 3175.2 | 3219.1 | +43.8 |
| 57 | 3180.6 | 3224.5 | +43.9 |
| 58 | 3187.5 | 3230.7 | +43.3 |
| 59 | 3201.7 | 3244.9 | +43.2 |
| 60 | 3203.1 | 3246.0 | +43.0 |
| 61 | 3235.3 | 3280.3 | +45.0 |
| 62 | 3458.7 | 3510.7 | +52.0 |
| 63 | 3547.4 | 3601.4 | +54.0 |
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 23:41:12 → 2026-10-07 00:41:58, 3646 s, peak 3.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest