naphthalene+OH+NH2 C10H9NO
B_63469c5802 · SMILES Nc1c(O)ccc2ccccc12 · InChIKey FHMMQQXRSYSWCM-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 | 116.5 | 130.1 | +13.5 |
| 2 | 142.7 | 151.4 | +8.8 |
| 3 | 224.6 | 242.1 | +17.5 |
| 4 | 246.5 | 280.1 | +33.5 |
| 5 | 276.6 | 317.4 | +40.8 |
| 6 | 308.3 | 335.9 | +27.6 |
| 7 | 334.7 | 350.5 | +15.7 |
| 8 | 346.9 | 364.7 | +17.7 |
| 9 | 430.2 | 440.5 | +10.3 |
| 10 | 439.9 | 443.6 | +3.7 |
| 11 | 478.8 | 484.5 | +5.7 |
| 12 | 527.0 | 537.5 | +10.5 |
| 13 | 538.9 | 545.2 | +6.4 |
| 14 | 565.8 | 578.4 | +12.6 |
| 15 | 605.8 | 611.4 | +5.6 |
| 16 | 649.4 | 664.5 | +15.1 |
| 17 | 707.5 | 715.7 | +8.2 |
| 18 | 721.7 | 729.6 | +7.9 |
| 19 | 744.9 | 758.3 | +13.4 |
| 20 | 755.5 | 764.1 | +8.6 |
| 21 | 777.0 | 791.8 | +14.8 |
| 22 | 798.7 | 815.0 | +16.3 |
| 23 | 870.7 | 889.1 | +18.4 |
| 24 | 885.1 | 893.2 | +8.1 |
| 25 | 902.7 | 939.7 | +37.0 |
| 26 | 945.2 | 957.0 | +11.7 |
| 27 | 947.4 | 980.4 | +33.0 |
| 28 | 980.7 | 1013.3 | +32.6 |
| 29 | 1057.2 | 1066.6 | +9.3 |
| 30 | 1110.0 | 1121.0 | +11.0 |
| 31 | 1167.2 | 1150.2 | -17.0 |
| 32 | 1180.0 | 1186.5 | +6.5 |
| 33 | 1196.3 | 1205.1 | +8.7 |
| 34 | 1206.9 | 1217.4 | +10.5 |
| 35 | 1249.5 | 1250.9 | +1.4 |
| 36 | 1274.4 | 1286.8 | +12.4 |
| 37 | 1309.0 | 1318.2 | +9.2 |
| 38 | 1341.0 | 1353.4 | +12.4 |
| 39 | 1407.0 | 1399.3 | -7.8 |
| 40 | 1426.9 | 1429.5 | +2.6 |
| 41 | 1447.6 | 1459.1 | +11.5 |
| 42 | 1495.4 | 1509.8 | +14.3 |
| 43 | 1527.1 | 1548.1 | +21.0 |
| 44 | 1570.1 | 1599.7 | +29.6 |
| 45 | 1633.1 | 1663.8 | +30.7 |
| 46 | 1664.5 | 1690.6 | +26.1 |
| 47 | 1683.3 | 1710.2 | +26.9 |
| 48 | 1695.6 | 1733.2 | +37.6 |
| 49 | 3161.3 | 3206.0 | +44.7 |
| 50 | 3175.6 | 3219.6 | +44.0 |
| 51 | 3185.3 | 3229.3 | +44.0 |
| 52 | 3197.7 | 3241.6 | +43.9 |
| 53 | 3199.8 | 3243.9 | +44.1 |
| 54 | 3209.6 | 3253.5 | +43.9 |
| 55 | 3535.7 | 3585.7 | +50.0 |
| 56 | 3633.3 | 3684.3 | +51.0 |
| 57 | 3769.7 | 3809.0 | +39.3 |
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 14:36:13 → 2026-10-06 15:30:54, 3281 s, peak 3.65 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest