naphthalene+OH+NH2 C10H9NO
B_60d7e6f2f9 · SMILES Nc1ccc2c(O)cccc2c1 · InChIKey QYFYIOWLBSPSDM-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 | 64.0 | 108.6 | +44.6 |
| 2 | 122.7 | 150.7 | +28.1 |
| 3 | 196.3 | 252.6 | +56.3 |
| 4 | 256.3 | 268.1 | +11.9 |
| 5 | 261.0 | 298.5 | +37.5 |
| 6 | 293.1 | 312.4 | +19.3 |
| 7 | 303.9 | 327.5 | +23.6 |
| 8 | 362.7 | 370.7 | +8.0 |
| 9 | 427.4 | 441.5 | +14.0 |
| 10 | 463.4 | 466.9 | +3.5 |
| 11 | 482.4 | 488.0 | +5.6 |
| 12 | 513.2 | 520.3 | +7.1 |
| 13 | 514.6 | 525.0 | +10.4 |
| 14 | 588.9 | 592.9 | +4.1 |
| 15 | 601.9 | 617.2 | +15.3 |
| 16 | 622.7 | 640.3 | +17.5 |
| 17 | 658.9 | 673.2 | +14.4 |
| 18 | 724.5 | 730.1 | +5.6 |
| 19 | 739.4 | 745.4 | +6.0 |
| 20 | 747.6 | 762.5 | +14.9 |
| 21 | 785.4 | 800.0 | +14.7 |
| 22 | 801.0 | 823.7 | +22.7 |
| 23 | 856.0 | 864.9 | +8.9 |
| 24 | 859.6 | 877.5 | +17.9 |
| 25 | 881.4 | 904.8 | +23.4 |
| 26 | 909.9 | 947.3 | +37.4 |
| 27 | 963.5 | 981.3 | +17.8 |
| 28 | 970.9 | 995.0 | +24.1 |
| 29 | 1059.7 | 1068.2 | +8.5 |
| 30 | 1107.9 | 1114.5 | +6.7 |
| 31 | 1130.3 | 1133.8 | +3.5 |
| 32 | 1193.7 | 1188.3 | -5.5 |
| 33 | 1202.2 | 1203.4 | +1.2 |
| 34 | 1213.7 | 1210.4 | -3.3 |
| 35 | 1230.0 | 1243.5 | +13.5 |
| 36 | 1281.7 | 1275.3 | -6.4 |
| 37 | 1321.0 | 1326.1 | +5.1 |
| 38 | 1339.4 | 1353.1 | +13.7 |
| 39 | 1414.8 | 1421.1 | +6.3 |
| 40 | 1426.1 | 1426.9 | +0.8 |
| 41 | 1442.0 | 1446.8 | +4.8 |
| 42 | 1495.0 | 1511.8 | +16.8 |
| 43 | 1527.0 | 1543.6 | +16.6 |
| 44 | 1574.4 | 1602.5 | +28.1 |
| 45 | 1634.6 | 1666.1 | +31.5 |
| 46 | 1670.0 | 1692.6 | +22.5 |
| 47 | 1688.5 | 1713.0 | +24.5 |
| 48 | 1699.4 | 1737.6 | +38.2 |
| 49 | 3153.0 | 3200.7 | +47.7 |
| 50 | 3169.6 | 3214.6 | +45.0 |
| 51 | 3182.2 | 3225.7 | +43.5 |
| 52 | 3185.9 | 3230.3 | +44.4 |
| 53 | 3199.0 | 3242.4 | +43.5 |
| 54 | 3218.8 | 3261.7 | +42.9 |
| 55 | 3547.8 | 3596.3 | +48.4 |
| 56 | 3646.3 | 3696.1 | +49.8 |
| 57 | 3776.8 | 3817.6 | +40.8 |
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, 2026-10-06 12:14:43 → 2026-10-06 13:06:07, 3083 s, peak 3.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest