naphthalene+OH+NH2 C10H9NO
B_0496915f30 · SMILES Nc1cccc2c(O)cccc12 · InChIKey ZBIBQNVRTVLOHQ-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 | 104.9 | 113.3 | +8.4 |
| 2 | 173.6 | 188.5 | +14.9 |
| 3 | 219.2 | 230.8 | +11.7 |
| 4 | 261.5 | 270.5 | +9.0 |
| 5 | 285.3 | 293.5 | +8.2 |
| 6 | 319.4 | 345.6 | +26.3 |
| 7 | 363.1 | 375.2 | +12.1 |
| 8 | 372.6 | 445.4 | +72.8 |
| 9 | 466.5 | 469.6 | +3.1 |
| 10 | 475.1 | 485.7 | +10.6 |
| 11 | 514.6 | 521.9 | +7.3 |
| 12 | 521.1 | 532.2 | +11.1 |
| 13 | 533.3 | 540.1 | +6.9 |
| 14 | 552.4 | 558.1 | +5.7 |
| 15 | 600.8 | 614.7 | +13.9 |
| 16 | 657.2 | 667.5 | +10.3 |
| 17 | 667.5 | 680.4 | +12.9 |
| 18 | 716.0 | 731.0 | +15.0 |
| 19 | 733.9 | 743.6 | +9.6 |
| 20 | 785.2 | 797.1 | +11.9 |
| 21 | 795.8 | 800.5 | +4.7 |
| 22 | 825.9 | 843.1 | +17.2 |
| 23 | 853.6 | 878.3 | +24.7 |
| 24 | 874.3 | 887.8 | +13.6 |
| 25 | 880.6 | 902.1 | +21.5 |
| 26 | 944.9 | 964.8 | +19.9 |
| 27 | 955.6 | 975.8 | +20.2 |
| 28 | 961.3 | 992.0 | +30.6 |
| 29 | 1081.8 | 1093.6 | +11.8 |
| 30 | 1103.6 | 1107.4 | +3.8 |
| 31 | 1149.3 | 1153.8 | +4.5 |
| 32 | 1177.7 | 1172.7 | -5.0 |
| 33 | 1204.2 | 1204.8 | +0.6 |
| 34 | 1211.6 | 1218.9 | +7.3 |
| 35 | 1250.7 | 1245.5 | -5.3 |
| 36 | 1270.9 | 1287.9 | +17.0 |
| 37 | 1305.4 | 1318.8 | +13.5 |
| 38 | 1325.6 | 1328.0 | +2.4 |
| 39 | 1414.1 | 1406.9 | -7.1 |
| 40 | 1420.0 | 1426.8 | +6.8 |
| 41 | 1467.2 | 1480.1 | +12.9 |
| 42 | 1496.9 | 1507.6 | +10.7 |
| 43 | 1514.2 | 1532.9 | +18.7 |
| 44 | 1577.7 | 1607.8 | +30.1 |
| 45 | 1639.4 | 1671.8 | +32.4 |
| 46 | 1653.1 | 1677.9 | +24.8 |
| 47 | 1682.0 | 1716.8 | +34.8 |
| 48 | 1699.0 | 1729.5 | +30.5 |
| 49 | 3165.6 | 3209.9 | +44.3 |
| 50 | 3168.7 | 3213.0 | +44.3 |
| 51 | 3193.3 | 3237.4 | +44.1 |
| 52 | 3193.9 | 3237.7 | +43.7 |
| 53 | 3213.7 | 3258.9 | +45.2 |
| 54 | 3235.8 | 3279.9 | +44.0 |
| 55 | 3534.7 | 3584.7 | +49.9 |
| 56 | 3628.2 | 3679.6 | +51.4 |
| 57 | 3752.7 | 3792.8 | +40.1 |
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, 2026-10-05 18:26:45 → 2026-10-05 19:19:47, 3181 s, peak 3.68 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest