naphthalene+OH+NH2 C10H9NO
B_5d5f51a3ae · SMILES Nc1cccc2cc(O)ccc12 · InChIKey FSBRKZMSECKELY-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 | 112.0 | 121.3 | +9.3 |
| 2 | 143.0 | 158.3 | +15.3 |
| 3 | 248.0 | 255.0 | +6.9 |
| 4 | 256.3 | 261.9 | +5.7 |
| 5 | 302.4 | 317.5 | +15.0 |
| 6 | 319.5 | 336.8 | +17.3 |
| 7 | 324.6 | 376.6 | +52.0 |
| 8 | 368.0 | 401.5 | +33.5 |
| 9 | 433.8 | 445.1 | +11.3 |
| 10 | 466.4 | 471.3 | +4.9 |
| 11 | 478.0 | 484.0 | +6.0 |
| 12 | 511.0 | 515.9 | +4.8 |
| 13 | 520.7 | 531.1 | +10.4 |
| 14 | 590.8 | 594.8 | +4.0 |
| 15 | 603.3 | 615.2 | +11.9 |
| 16 | 646.6 | 662.7 | +16.1 |
| 17 | 700.9 | 710.7 | +9.9 |
| 18 | 716.5 | 723.0 | +6.5 |
| 19 | 743.9 | 750.7 | +6.8 |
| 20 | 748.5 | 761.5 | +13.0 |
| 21 | 785.5 | 800.9 | +15.4 |
| 22 | 816.7 | 835.1 | +18.3 |
| 23 | 851.7 | 868.5 | +16.8 |
| 24 | 865.9 | 878.3 | +12.4 |
| 25 | 886.2 | 902.5 | +16.3 |
| 26 | 925.9 | 957.0 | +31.1 |
| 27 | 959.5 | 987.7 | +28.3 |
| 28 | 978.2 | 992.0 | +13.9 |
| 29 | 1048.1 | 1059.1 | +11.0 |
| 30 | 1113.2 | 1120.9 | +7.7 |
| 31 | 1156.7 | 1142.4 | -14.3 |
| 32 | 1190.7 | 1188.8 | -1.9 |
| 33 | 1199.0 | 1200.4 | +1.5 |
| 34 | 1209.1 | 1214.5 | +5.4 |
| 35 | 1239.3 | 1254.8 | +15.5 |
| 36 | 1271.0 | 1267.1 | -4.0 |
| 37 | 1319.5 | 1328.1 | +8.6 |
| 38 | 1325.6 | 1333.5 | +7.9 |
| 39 | 1412.1 | 1406.5 | -5.6 |
| 40 | 1419.5 | 1422.5 | +3.1 |
| 41 | 1448.0 | 1458.0 | +10.0 |
| 42 | 1496.4 | 1511.2 | +14.7 |
| 43 | 1525.2 | 1542.1 | +16.9 |
| 44 | 1574.7 | 1603.8 | +29.1 |
| 45 | 1635.3 | 1666.3 | +31.0 |
| 46 | 1663.0 | 1690.5 | +27.5 |
| 47 | 1692.7 | 1717.2 | +24.5 |
| 48 | 1699.3 | 1735.2 | +35.9 |
| 49 | 3165.0 | 3209.7 | +44.7 |
| 50 | 3171.0 | 3215.1 | +44.1 |
| 51 | 3185.9 | 3229.8 | +43.8 |
| 52 | 3202.3 | 3246.1 | +43.8 |
| 53 | 3204.1 | 3248.9 | +44.8 |
| 54 | 3206.9 | 3250.6 | +43.7 |
| 55 | 3534.9 | 3584.9 | +50.0 |
| 56 | 3628.1 | 3679.7 | +51.6 |
| 57 | 3754.1 | 3793.6 | +39.5 |
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 11:21:32 → 2026-10-06 12:14:43, 3190 s, peak 3.59 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest