naphthalene+NH2+OCH3 C11H11NO
B_b3c1962438 · SMILES COc1c(N)ccc2ccccc12 · InChIKey DZCCNHQOMASNEB-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 | 82.0 | 110.3 | +28.4 |
| 2 | 112.9 | 125.4 | +12.5 |
| 3 | 132.6 | 144.7 | +12.2 |
| 4 | 174.1 | 186.4 | +12.3 |
| 5 | 193.3 | 202.8 | +9.5 |
| 6 | 263.1 | 268.8 | +5.7 |
| 7 | 277.2 | 287.9 | +10.6 |
| 8 | 317.3 | 329.0 | +11.7 |
| 9 | 367.3 | 387.6 | +20.2 |
| 10 | 381.8 | 397.7 | +15.9 |
| 11 | 440.7 | 446.2 | +5.5 |
| 12 | 442.9 | 451.0 | +8.1 |
| 13 | 487.8 | 493.2 | +5.4 |
| 14 | 533.1 | 539.7 | +6.6 |
| 15 | 536.2 | 545.3 | +9.2 |
| 16 | 580.8 | 590.6 | +9.8 |
| 17 | 606.1 | 616.1 | +10.0 |
| 18 | 676.3 | 689.2 | +12.9 |
| 19 | 708.8 | 718.2 | +9.3 |
| 20 | 711.3 | 722.1 | +10.8 |
| 21 | 751.2 | 757.8 | +6.6 |
| 22 | 767.3 | 777.3 | +9.9 |
| 23 | 783.3 | 801.2 | +17.9 |
| 24 | 823.4 | 840.4 | +17.0 |
| 25 | 870.3 | 878.6 | +8.3 |
| 26 | 878.8 | 896.4 | +17.5 |
| 27 | 935.2 | 969.1 | +33.9 |
| 28 | 955.3 | 985.3 | +30.0 |
| 29 | 976.5 | 989.4 | +13.0 |
| 30 | 987.1 | 1015.0 | +27.9 |
| 31 | 1015.0 | 1032.0 | +17.0 |
| 32 | 1052.7 | 1063.1 | +10.5 |
| 33 | 1103.1 | 1120.5 | +17.4 |
| 34 | 1151.9 | 1155.0 | +3.1 |
| 35 | 1183.9 | 1171.1 | -12.9 |
| 36 | 1186.3 | 1189.2 | +2.9 |
| 37 | 1188.2 | 1194.4 | +6.2 |
| 38 | 1210.9 | 1218.8 | +7.9 |
| 39 | 1238.3 | 1241.1 | +2.8 |
| 40 | 1249.5 | 1252.8 | +3.3 |
| 41 | 1294.9 | 1305.4 | +10.5 |
| 42 | 1338.8 | 1337.3 | -1.6 |
| 43 | 1399.4 | 1398.2 | -1.2 |
| 44 | 1419.0 | 1426.3 | +7.4 |
| 45 | 1426.0 | 1432.1 | +6.1 |
| 46 | 1483.8 | 1496.5 | +12.7 |
| 47 | 1499.6 | 1507.7 | +8.1 |
| 48 | 1518.0 | 1525.2 | +7.2 |
| 49 | 1525.8 | 1542.4 | +16.6 |
| 50 | 1535.6 | 1546.8 | +11.2 |
| 51 | 1566.1 | 1594.6 | +28.5 |
| 52 | 1626.9 | 1660.6 | +33.6 |
| 53 | 1658.6 | 1679.7 | +21.1 |
| 54 | 1673.8 | 1701.6 | +27.8 |
| 55 | 1689.0 | 1730.4 | +41.4 |
| 56 | 3035.6 | 3070.2 | +34.6 |
| 57 | 3101.1 | 3148.5 | +47.4 |
| 58 | 3143.8 | 3188.4 | +44.6 |
| 59 | 3173.1 | 3217.6 | +44.5 |
| 60 | 3175.3 | 3219.0 | +43.7 |
| 61 | 3185.7 | 3229.2 | +43.5 |
| 62 | 3192.9 | 3236.9 | +43.9 |
| 63 | 3203.0 | 3246.1 | +43.1 |
| 64 | 3218.4 | 3262.2 | +43.8 |
| 65 | 3534.1 | 3583.1 | +49.0 |
| 66 | 3636.6 | 3686.8 | +50.2 |
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 06:51:51 → 2026-10-07 08:09:16, 4645 s, peak 4.48 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest