naphthalene+OH+NH2 C10H9NO
B_5e180d4581 · SMILES Nc1cc(O)cc2ccccc12 · InChIKey HZVWUBNSJFILOV-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 | 111.8 | 121.9 | +10.1 |
| 2 | 162.0 | 176.9 | +14.9 |
| 3 | 219.3 | 233.3 | +14.0 |
| 4 | 273.5 | 283.2 | +9.7 |
| 5 | 300.4 | 313.6 | +13.3 |
| 6 | 313.5 | 328.2 | +14.7 |
| 7 | 316.9 | 354.7 | +37.8 |
| 8 | 341.1 | 392.4 | +51.3 |
| 9 | 436.3 | 443.4 | +7.1 |
| 10 | 445.7 | 453.7 | +8.0 |
| 11 | 489.2 | 495.1 | +5.9 |
| 12 | 535.0 | 548.7 | +13.7 |
| 13 | 551.9 | 557.4 | +5.4 |
| 14 | 577.1 | 583.4 | +6.3 |
| 15 | 605.1 | 618.8 | +13.7 |
| 16 | 644.4 | 658.5 | +14.2 |
| 17 | 652.8 | 663.2 | +10.4 |
| 18 | 694.0 | 708.0 | +14.0 |
| 19 | 755.5 | 768.4 | +12.8 |
| 20 | 763.6 | 770.7 | +7.1 |
| 21 | 777.9 | 794.8 | +16.9 |
| 22 | 799.8 | 834.8 | +35.1 |
| 23 | 832.2 | 847.6 | +15.4 |
| 24 | 872.8 | 892.8 | +20.0 |
| 25 | 896.6 | 904.6 | +7.9 |
| 26 | 940.9 | 974.0 | +33.1 |
| 27 | 981.3 | 1015.8 | +34.5 |
| 28 | 1010.0 | 1019.5 | +9.5 |
| 29 | 1060.8 | 1070.3 | +9.5 |
| 30 | 1098.1 | 1109.0 | +10.8 |
| 31 | 1149.2 | 1143.6 | -5.6 |
| 32 | 1177.8 | 1178.3 | +0.5 |
| 33 | 1195.5 | 1199.6 | +4.1 |
| 34 | 1204.4 | 1210.8 | +6.4 |
| 35 | 1233.9 | 1251.7 | +17.8 |
| 36 | 1276.4 | 1281.3 | +5.0 |
| 37 | 1285.4 | 1299.9 | +14.5 |
| 38 | 1345.2 | 1337.6 | -7.6 |
| 39 | 1407.3 | 1414.5 | +7.1 |
| 40 | 1432.6 | 1435.1 | +2.5 |
| 41 | 1462.6 | 1473.8 | +11.2 |
| 42 | 1501.6 | 1515.7 | +14.0 |
| 43 | 1518.6 | 1540.1 | +21.5 |
| 44 | 1572.5 | 1602.6 | +30.1 |
| 45 | 1638.9 | 1669.4 | +30.5 |
| 46 | 1668.5 | 1696.2 | +27.7 |
| 47 | 1688.8 | 1714.7 | +25.9 |
| 48 | 1701.3 | 1733.5 | +32.2 |
| 49 | 3150.4 | 3195.9 | +45.6 |
| 50 | 3177.5 | 3221.3 | +43.8 |
| 51 | 3186.1 | 3230.9 | +44.8 |
| 52 | 3196.3 | 3240.8 | +44.5 |
| 53 | 3208.6 | 3252.3 | +43.7 |
| 54 | 3214.1 | 3257.4 | +43.3 |
| 55 | 3545.1 | 3594.6 | +49.6 |
| 56 | 3639.3 | 3690.4 | +51.1 |
| 57 | 3755.3 | 3795.0 | +39.7 |
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 11:47:01 → 2026-10-06 12:40:32, 3210 s, peak 3.6 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest