naphthalene+NH2 C10H9N
B_89ae0e3368 · SMILES Nc1cccc2ccccc12 · InChIKey RUFPHBVGCFYCNW-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | 134.1 | 143.6 | +9.4 |
| 2 | 174.8 | 191.2 | +16.4 |
| 3 | 258.0 | 265.8 | +7.8 |
| 4 | 279.4 | 290.1 | +10.7 |
| 5 | 330.4 | 358.9 | +28.5 |
| 6 | 427.6 | 437.8 | +10.3 |
| 7 | 459.7 | 466.9 | +7.3 |
| 8 | 478.7 | 488.1 | +9.4 |
| 9 | 487.9 | 493.3 | +5.4 |
| 10 | 522.4 | 526.9 | +4.6 |
| 11 | 575.1 | 586.3 | +11.2 |
| 12 | 585.4 | 589.3 | +3.9 |
| 13 | 635.2 | 651.7 | +16.6 |
| 14 | 694.0 | 708.2 | +14.2 |
| 15 | 728.5 | 736.9 | +8.4 |
| 16 | 745.0 | 756.5 | +11.5 |
| 17 | 788.4 | 801.5 | +13.1 |
| 18 | 801.4 | 807.8 | +6.4 |
| 19 | 806.7 | 820.7 | +14.0 |
| 20 | 862.0 | 888.3 | +26.3 |
| 21 | 882.0 | 901.4 | +19.4 |
| 22 | 892.8 | 905.2 | +12.4 |
| 23 | 947.5 | 977.8 | +30.3 |
| 24 | 958.5 | 988.1 | +29.6 |
| 25 | 984.5 | 1017.2 | +32.6 |
| 26 | 1044.6 | 1054.5 | +9.9 |
| 27 | 1063.1 | 1074.1 | +11.0 |
| 28 | 1116.3 | 1126.3 | +10.0 |
| 29 | 1155.5 | 1146.1 | -9.4 |
| 30 | 1179.5 | 1179.3 | -0.2 |
| 31 | 1198.7 | 1201.0 | +2.3 |
| 32 | 1210.2 | 1216.8 | +6.6 |
| 33 | 1254.2 | 1250.7 | -3.5 |
| 34 | 1286.3 | 1293.5 | +7.3 |
| 35 | 1325.6 | 1330.7 | +5.1 |
| 36 | 1404.6 | 1398.6 | -6.0 |
| 37 | 1420.4 | 1423.1 | +2.8 |
| 38 | 1449.1 | 1459.2 | +10.1 |
| 39 | 1502.1 | 1512.4 | +10.3 |
| 40 | 1509.8 | 1527.5 | +17.7 |
| 41 | 1571.1 | 1599.7 | +28.7 |
| 42 | 1635.2 | 1666.6 | +31.5 |
| 43 | 1654.1 | 1678.8 | +24.7 |
| 44 | 1681.4 | 1715.6 | +34.2 |
| 45 | 1699.0 | 1728.5 | +29.5 |
| 46 | 3169.9 | 3214.1 | +44.2 |
| 47 | 3176.8 | 3220.7 | +43.9 |
| 48 | 3184.8 | 3228.6 | +43.9 |
| 49 | 3186.8 | 3230.8 | +44.0 |
| 50 | 3198.4 | 3242.8 | +44.4 |
| 51 | 3202.7 | 3245.8 | +43.1 |
| 52 | 3209.1 | 3253.3 | +44.1 |
| 53 | 3538.4 | 3588.1 | +49.7 |
| 54 | 3632.0 | 3683.2 | +51.3 |
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 22:58:14 → 2026-10-06 23:41:11, 2577 s, peak 3.23 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest