naphthalene+CH3+NH2 C11H11N
B_afb9bece8a · SMILES Cc1cc(N)cc2ccccc12 · InChIKey YKRALQDDKKNEEZ-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 | 113.2 | 117.0 | +3.8 |
| 2 | 156.9 | 160.9 | +4.0 |
| 3 | 176.7 | 182.7 | +6.0 |
| 4 | 225.4 | 231.0 | +5.6 |
| 5 | 274.3 | 277.1 | +2.8 |
| 6 | 293.5 | 298.7 | +5.2 |
| 7 | 301.7 | 309.9 | +8.2 |
| 8 | 304.2 | 321.3 | +17.1 |
| 9 | 433.1 | 443.2 | +10.1 |
| 10 | 442.4 | 445.8 | +3.4 |
| 11 | 484.1 | 489.2 | +5.1 |
| 12 | 528.7 | 538.7 | +10.0 |
| 13 | 538.3 | 543.8 | +5.5 |
| 14 | 561.3 | 565.8 | +4.4 |
| 15 | 567.5 | 579.4 | +12.0 |
| 16 | 620.8 | 636.1 | +15.3 |
| 17 | 657.3 | 665.6 | +8.3 |
| 18 | 675.5 | 687.8 | +12.3 |
| 19 | 759.2 | 767.3 | +8.1 |
| 20 | 762.1 | 770.8 | +8.7 |
| 21 | 781.2 | 794.1 | +12.9 |
| 22 | 836.4 | 853.1 | +16.6 |
| 23 | 863.1 | 888.9 | +25.7 |
| 24 | 879.7 | 896.6 | +16.9 |
| 25 | 889.0 | 900.3 | +11.2 |
| 26 | 946.1 | 975.9 | +29.7 |
| 27 | 980.5 | 1000.5 | +20.0 |
| 28 | 992.0 | 1012.8 | +20.8 |
| 29 | 1029.6 | 1034.8 | +5.2 |
| 30 | 1057.2 | 1066.3 | +9.1 |
| 31 | 1075.1 | 1079.7 | +4.7 |
| 32 | 1089.9 | 1094.3 | +4.4 |
| 33 | 1135.8 | 1143.0 | +7.3 |
| 34 | 1171.2 | 1179.8 | +8.6 |
| 35 | 1194.1 | 1186.7 | -7.4 |
| 36 | 1223.0 | 1225.3 | +2.3 |
| 37 | 1268.6 | 1273.5 | +4.9 |
| 38 | 1279.8 | 1281.0 | +1.1 |
| 39 | 1334.8 | 1330.6 | -4.2 |
| 40 | 1399.8 | 1404.6 | +4.8 |
| 41 | 1418.5 | 1425.0 | +6.5 |
| 42 | 1443.1 | 1447.4 | +4.4 |
| 43 | 1453.7 | 1463.0 | +9.3 |
| 44 | 1489.2 | 1502.8 | +13.6 |
| 45 | 1509.1 | 1515.3 | +6.2 |
| 46 | 1513.9 | 1528.5 | +14.6 |
| 47 | 1536.8 | 1546.3 | +9.5 |
| 48 | 1565.3 | 1594.4 | +29.1 |
| 49 | 1635.2 | 1667.8 | +32.6 |
| 50 | 1667.2 | 1692.0 | +24.7 |
| 51 | 1682.3 | 1709.3 | +27.0 |
| 52 | 1697.6 | 1730.8 | +33.1 |
| 53 | 3040.8 | 3077.3 | +36.4 |
| 54 | 3091.3 | 3142.8 | +51.6 |
| 55 | 3126.2 | 3174.1 | +47.9 |
| 56 | 3165.4 | 3210.8 | +45.4 |
| 57 | 3168.6 | 3213.6 | +45.1 |
| 58 | 3173.9 | 3217.7 | +43.7 |
| 59 | 3186.0 | 3229.7 | +43.8 |
| 60 | 3198.4 | 3242.3 | +43.8 |
| 61 | 3210.5 | 3254.3 | +43.8 |
| 62 | 3545.5 | 3594.2 | +48.7 |
| 63 | 3644.1 | 3694.0 | +49.9 |
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, 2026-10-07 05:49:51 → 2026-10-07 06:51:51, 3720 s, peak 3.87 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest