naphthalene+OH+NH2 C10H9NO
B_57e6bfe76a · SMILES Nc1cccc2ccc(O)cc12 · InChIKey KVHHMYZBFBSVDI-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 | 106.8 | 117.9 | +11.0 |
| 2 | 165.5 | 178.5 | +13.1 |
| 3 | 221.1 | 231.7 | +10.6 |
| 4 | 240.5 | 246.9 | +6.4 |
| 5 | 313.6 | 324.2 | +10.6 |
| 6 | 319.3 | 343.9 | +24.7 |
| 7 | 334.9 | 394.6 | +59.7 |
| 8 | 394.7 | 404.1 | +9.4 |
| 9 | 430.2 | 434.1 | +3.9 |
| 10 | 432.9 | 445.1 | +12.2 |
| 11 | 505.1 | 512.5 | +7.5 |
| 12 | 529.0 | 533.7 | +4.7 |
| 13 | 534.0 | 547.0 | +13.0 |
| 14 | 558.3 | 562.5 | +4.2 |
| 15 | 570.6 | 581.0 | +10.4 |
| 16 | 657.2 | 672.2 | +15.0 |
| 17 | 705.0 | 716.3 | +11.3 |
| 18 | 725.6 | 729.6 | +4.0 |
| 19 | 742.6 | 749.5 | +6.9 |
| 20 | 750.6 | 761.3 | +10.7 |
| 21 | 778.9 | 796.4 | +17.4 |
| 22 | 826.8 | 847.3 | +20.5 |
| 23 | 866.4 | 886.1 | +19.7 |
| 24 | 869.3 | 890.5 | +21.2 |
| 25 | 885.3 | 898.0 | +12.7 |
| 26 | 938.7 | 962.4 | +23.7 |
| 27 | 952.2 | 970.7 | +18.4 |
| 28 | 953.8 | 985.1 | +31.3 |
| 29 | 1050.9 | 1061.7 | +10.8 |
| 30 | 1111.2 | 1119.1 | +7.9 |
| 31 | 1154.5 | 1144.4 | -10.1 |
| 32 | 1180.3 | 1176.5 | -3.9 |
| 33 | 1197.4 | 1198.5 | +1.1 |
| 34 | 1227.5 | 1238.6 | +11.2 |
| 35 | 1256.5 | 1259.2 | +2.6 |
| 36 | 1262.4 | 1271.2 | +8.8 |
| 37 | 1311.1 | 1317.9 | +6.7 |
| 38 | 1322.2 | 1329.2 | +7.0 |
| 39 | 1414.9 | 1409.0 | -5.9 |
| 40 | 1422.3 | 1428.4 | +6.1 |
| 41 | 1440.5 | 1450.8 | +10.3 |
| 42 | 1499.9 | 1511.8 | +11.8 |
| 43 | 1525.7 | 1545.8 | +20.1 |
| 44 | 1574.9 | 1604.7 | +29.8 |
| 45 | 1636.6 | 1667.9 | +31.4 |
| 46 | 1661.3 | 1687.3 | +26.1 |
| 47 | 1693.6 | 1720.6 | +27.0 |
| 48 | 1699.0 | 1736.0 | +37.0 |
| 49 | 3163.6 | 3208.2 | +44.5 |
| 50 | 3168.8 | 3213.1 | +44.3 |
| 51 | 3183.7 | 3227.7 | +44.0 |
| 52 | 3191.3 | 3235.1 | +43.8 |
| 53 | 3202.7 | 3246.1 | +43.3 |
| 54 | 3219.5 | 3265.2 | +45.6 |
| 55 | 3533.8 | 3583.9 | +50.0 |
| 56 | 3627.9 | 3679.3 | +51.4 |
| 57 | 3755.3 | 3794.7 | +39.4 |
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 10:15:31 → 2026-10-06 11:08:13, 3161 s, peak 3.62 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest