naphthalene+OH+NH2 C10H9NO
B_1e11627812 · SMILES Nc1ccc2ccccc2c1O · InChIKey QPKNFEVLZVJGBM-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 | 115.6 | 127.2 | +11.6 |
| 2 | 145.2 | 154.2 | +9.0 |
| 3 | 181.3 | 246.2 | +64.9 |
| 4 | 237.3 | 265.7 | +28.4 |
| 5 | 280.2 | 303.6 | +23.4 |
| 6 | 313.1 | 324.8 | +11.7 |
| 7 | 325.5 | 345.4 | +19.8 |
| 8 | 331.1 | 347.3 | +16.3 |
| 9 | 428.8 | 439.7 | +10.9 |
| 10 | 442.7 | 447.0 | +4.3 |
| 11 | 484.8 | 489.5 | +4.7 |
| 12 | 523.5 | 533.3 | +9.8 |
| 13 | 534.3 | 540.2 | +5.9 |
| 14 | 562.7 | 576.0 | +13.3 |
| 15 | 601.3 | 607.1 | +5.9 |
| 16 | 636.8 | 651.9 | +15.1 |
| 17 | 673.9 | 687.7 | +13.8 |
| 18 | 710.0 | 717.1 | +7.1 |
| 19 | 746.7 | 754.3 | +7.6 |
| 20 | 753.4 | 764.4 | +11.0 |
| 21 | 761.4 | 778.2 | +16.8 |
| 22 | 815.6 | 830.7 | +15.1 |
| 23 | 862.9 | 884.4 | +21.4 |
| 24 | 879.8 | 887.6 | +7.8 |
| 25 | 930.1 | 962.2 | +32.1 |
| 26 | 943.5 | 977.7 | +34.2 |
| 27 | 971.3 | 982.8 | +11.5 |
| 28 | 977.8 | 1011.7 | +33.8 |
| 29 | 1057.6 | 1069.3 | +11.7 |
| 30 | 1087.2 | 1099.2 | +12.0 |
| 31 | 1145.3 | 1150.2 | +4.9 |
| 32 | 1180.8 | 1173.3 | -7.5 |
| 33 | 1194.1 | 1197.0 | +2.9 |
| 34 | 1205.8 | 1222.8 | +16.9 |
| 35 | 1249.2 | 1243.6 | -5.6 |
| 36 | 1281.2 | 1297.6 | +16.4 |
| 37 | 1312.9 | 1328.3 | +15.4 |
| 38 | 1346.1 | 1344.2 | -1.9 |
| 39 | 1409.0 | 1412.4 | +3.5 |
| 40 | 1427.8 | 1431.2 | +3.3 |
| 41 | 1438.2 | 1444.9 | +6.8 |
| 42 | 1489.2 | 1505.9 | +16.7 |
| 43 | 1530.1 | 1550.5 | +20.4 |
| 44 | 1569.1 | 1598.0 | +28.9 |
| 45 | 1630.9 | 1663.9 | +33.0 |
| 46 | 1664.0 | 1685.6 | +21.6 |
| 47 | 1674.5 | 1704.1 | +29.6 |
| 48 | 1696.3 | 1735.4 | +39.2 |
| 49 | 3172.8 | 3218.1 | +45.3 |
| 50 | 3176.1 | 3220.4 | +44.3 |
| 51 | 3178.1 | 3222.6 | +44.5 |
| 52 | 3192.8 | 3236.8 | +44.0 |
| 53 | 3195.7 | 3239.3 | +43.6 |
| 54 | 3207.5 | 3250.6 | +43.1 |
| 55 | 3553.1 | 3601.2 | +48.1 |
| 56 | 3656.0 | 3705.5 | +49.4 |
| 57 | 3754.2 | 3797.0 | +42.8 |
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 15:11:29 → 2026-10-05 16:04:19, 3170 s, peak 3.63 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest