naphthalene+NH2+OCH3 C11H11NO
B_e6d90ea2ef · SMILES COc1cccc2ccc(N)cc12 · InChIKey HPVYDSOJYTVLKV-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 80.6 | 96.9 | +16.3 |
| 2 | 106.9 | 118.6 | +11.7 |
| 3 | 178.1 | 188.0 | +9.9 |
| 4 | 180.8 | 191.8 | +11.0 |
| 5 | 211.4 | 221.9 | +10.5 |
| 6 | 272.6 | 278.3 | +5.7 |
| 7 | 292.5 | 319.9 | +27.4 |
| 8 | 315.0 | 321.9 | +6.9 |
| 9 | 337.9 | 345.3 | +7.4 |
| 10 | 370.4 | 375.0 | +4.6 |
| 11 | 432.1 | 445.7 | +13.7 |
| 12 | 443.3 | 447.1 | +3.8 |
| 13 | 496.6 | 503.9 | +7.3 |
| 14 | 528.9 | 532.9 | +4.1 |
| 15 | 534.3 | 548.0 | +13.7 |
| 16 | 579.3 | 592.6 | +13.3 |
| 17 | 613.2 | 618.6 | +5.4 |
| 18 | 630.6 | 645.6 | +15.0 |
| 19 | 684.7 | 701.5 | +16.8 |
| 20 | 734.4 | 740.0 | +5.6 |
| 21 | 737.4 | 743.2 | +5.8 |
| 22 | 749.6 | 762.0 | +12.3 |
| 23 | 788.3 | 806.6 | +18.2 |
| 24 | 833.0 | 855.1 | +22.1 |
| 25 | 869.8 | 880.8 | +11.0 |
| 26 | 871.2 | 896.4 | +25.2 |
| 27 | 874.2 | 897.7 | +23.6 |
| 28 | 938.0 | 947.9 | +9.8 |
| 29 | 944.3 | 977.1 | +32.9 |
| 30 | 954.7 | 990.0 | +35.3 |
| 31 | 1025.4 | 1038.8 | +13.4 |
| 32 | 1103.4 | 1108.9 | +5.6 |
| 33 | 1128.8 | 1135.2 | +6.4 |
| 34 | 1137.9 | 1153.7 | +15.8 |
| 35 | 1185.8 | 1180.0 | -5.8 |
| 36 | 1186.1 | 1186.6 | +0.4 |
| 37 | 1199.4 | 1203.1 | +3.8 |
| 38 | 1225.0 | 1225.8 | +0.8 |
| 39 | 1254.5 | 1247.0 | -7.4 |
| 40 | 1270.7 | 1280.9 | +10.2 |
| 41 | 1303.3 | 1309.7 | +6.4 |
| 42 | 1320.8 | 1333.7 | +12.8 |
| 43 | 1392.5 | 1385.2 | -7.3 |
| 44 | 1425.7 | 1432.8 | +7.0 |
| 45 | 1440.7 | 1445.8 | +5.1 |
| 46 | 1495.3 | 1500.8 | +5.5 |
| 47 | 1500.8 | 1513.4 | +12.5 |
| 48 | 1519.0 | 1525.3 | +6.3 |
| 49 | 1521.8 | 1537.6 | +15.8 |
| 50 | 1538.3 | 1546.7 | +8.4 |
| 51 | 1570.8 | 1599.6 | +28.8 |
| 52 | 1632.0 | 1664.4 | +32.4 |
| 53 | 1662.6 | 1688.3 | +25.7 |
| 54 | 1684.0 | 1709.8 | +25.8 |
| 55 | 1697.6 | 1735.3 | +37.7 |
| 56 | 3023.6 | 3059.9 | +36.3 |
| 57 | 3081.6 | 3130.3 | +48.7 |
| 58 | 3152.9 | 3196.4 | +43.5 |
| 59 | 3170.7 | 3215.1 | +44.4 |
| 60 | 3180.3 | 3224.1 | +43.9 |
| 61 | 3190.5 | 3234.5 | +44.0 |
| 62 | 3199.1 | 3242.6 | +43.5 |
| 63 | 3211.5 | 3256.7 | +45.2 |
| 64 | 3225.0 | 3269.9 | +45.0 |
| 65 | 3543.8 | 3592.5 | +48.7 |
| 66 | 3642.4 | 3692.3 | +50.0 |
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, 2026-10-07 22:17:36 → 2026-10-07 23:31:57, 4460 s, peak 4.27 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest