naphthalene+OH+NH2 C10H9NO
B_777ae0ef51 · SMILES Nc1cccc2cccc(O)c12 · InChIKey HMNPDEGBVWDHAR-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 90.6 | 102.1 | +11.5 |
| 2 | 156.5 | 173.3 | +16.8 |
| 3 | 246.0 | 253.7 | +7.7 |
| 4 | 263.3 | 276.9 | +13.6 |
| 5 | 323.5 | 332.1 | +8.6 |
| 6 | 339.4 | 386.3 | +46.9 |
| 7 | 378.6 | 420.4 | +41.7 |
| 8 | 410.4 | 439.6 | +29.2 |
| 9 | 475.3 | 481.1 | +5.8 |
| 10 | 478.9 | 485.0 | +6.1 |
| 11 | 481.1 | 491.7 | +10.5 |
| 12 | 502.4 | 520.2 | +17.8 |
| 13 | 515.8 | 532.3 | +16.6 |
| 14 | 550.1 | 559.3 | +9.2 |
| 15 | 565.0 | 569.0 | +4.0 |
| 16 | 637.1 | 652.2 | +15.1 |
| 17 | 646.3 | 661.1 | +14.9 |
| 18 | 654.8 | 663.3 | +8.5 |
| 19 | 754.8 | 769.3 | +14.5 |
| 20 | 761.4 | 773.6 | +12.2 |
| 21 | 793.6 | 797.9 | +4.3 |
| 22 | 808.6 | 832.6 | +24.1 |
| 23 | 833.7 | 841.3 | +7.6 |
| 24 | 840.0 | 863.1 | +23.1 |
| 25 | 863.5 | 888.1 | +24.6 |
| 26 | 952.5 | 986.5 | +34.1 |
| 27 | 962.5 | 996.6 | +34.0 |
| 28 | 1039.6 | 1052.8 | +13.2 |
| 29 | 1057.8 | 1065.9 | +8.1 |
| 30 | 1108.9 | 1115.7 | +6.8 |
| 31 | 1151.4 | 1158.0 | +6.7 |
| 32 | 1170.8 | 1162.4 | -8.5 |
| 33 | 1197.7 | 1197.4 | -0.3 |
| 34 | 1210.0 | 1213.8 | +3.7 |
| 35 | 1224.0 | 1229.7 | +5.7 |
| 36 | 1277.6 | 1294.7 | +17.2 |
| 37 | 1297.7 | 1296.0 | -1.6 |
| 38 | 1352.0 | 1359.5 | +7.4 |
| 39 | 1394.6 | 1389.4 | -5.1 |
| 40 | 1412.3 | 1412.8 | +0.5 |
| 41 | 1463.9 | 1480.1 | +16.2 |
| 42 | 1499.4 | 1511.5 | +12.1 |
| 43 | 1508.8 | 1525.0 | +16.2 |
| 44 | 1576.5 | 1605.3 | +28.7 |
| 45 | 1642.8 | 1672.9 | +30.2 |
| 46 | 1652.3 | 1678.4 | +26.1 |
| 47 | 1679.0 | 1710.1 | +31.0 |
| 48 | 1688.0 | 1722.7 | +34.6 |
| 49 | 3161.4 | 3206.0 | +44.6 |
| 50 | 3170.3 | 3214.4 | +44.1 |
| 51 | 3184.9 | 3229.2 | +44.3 |
| 52 | 3187.6 | 3230.9 | +43.3 |
| 53 | 3202.3 | 3245.8 | +43.5 |
| 54 | 3205.7 | 3248.9 | +43.2 |
| 55 | 3581.5 | 3630.7 | +49.1 |
| 56 | 3697.0 | 3747.3 | +50.3 |
| 57 | 3753.5 | 3794.1 | +40.5 |
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 18:23:45 → 2026-10-06 19:17:39, 3234 s, peak 3.71 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest