naphthalene+NH2+NH2 C10H10N2
B_28670f0f01 · SMILES Nc1cccc2cccc(N)c12 · InChIKey YFOOEYJGMMJJLS-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 107.7 | 117.7 | +10.0 |
| 2 | 154.8 | 175.5 | +20.7 |
| 3 | 226.4 | 256.0 | +29.6 |
| 4 | 248.6 | 267.0 | +18.3 |
| 5 | 273.6 | 320.7 | +47.1 |
| 6 | 324.8 | 333.6 | +8.8 |
| 7 | 366.9 | 375.3 | +8.4 |
| 8 | 475.8 | 480.7 | +5.0 |
| 9 | 480.0 | 483.8 | +3.8 |
| 10 | 480.8 | 492.5 | +11.8 |
| 11 | 493.5 | 507.8 | +14.3 |
| 12 | 538.1 | 545.5 | +7.4 |
| 13 | 562.8 | 565.8 | +3.1 |
| 14 | 574.5 | 595.8 | +21.3 |
| 15 | 623.8 | 635.6 | +11.8 |
| 16 | 649.0 | 658.1 | +9.1 |
| 17 | 651.2 | 665.1 | +13.9 |
| 18 | 729.2 | 747.2 | +18.0 |
| 19 | 761.7 | 773.2 | +11.5 |
| 20 | 771.0 | 783.6 | +12.6 |
| 21 | 789.9 | 794.6 | +4.8 |
| 22 | 825.5 | 839.1 | +13.6 |
| 23 | 843.1 | 865.1 | +22.0 |
| 24 | 850.0 | 866.1 | +16.1 |
| 25 | 872.1 | 896.0 | +23.9 |
| 26 | 875.4 | 897.7 | +22.3 |
| 27 | 953.2 | 987.1 | +33.9 |
| 28 | 963.3 | 996.4 | +33.1 |
| 29 | 1043.3 | 1054.4 | +11.1 |
| 30 | 1053.0 | 1060.7 | +7.7 |
| 31 | 1109.2 | 1120.3 | +11.0 |
| 32 | 1151.8 | 1142.0 | -9.7 |
| 33 | 1162.3 | 1159.3 | -3.0 |
| 34 | 1187.7 | 1193.4 | +5.6 |
| 35 | 1203.5 | 1207.2 | +3.7 |
| 36 | 1208.6 | 1211.4 | +2.9 |
| 37 | 1267.4 | 1270.9 | +3.5 |
| 38 | 1296.5 | 1293.7 | -2.9 |
| 39 | 1338.9 | 1350.2 | +11.2 |
| 40 | 1397.4 | 1398.4 | +1.0 |
| 41 | 1411.0 | 1404.4 | -6.6 |
| 42 | 1451.5 | 1468.1 | +16.6 |
| 43 | 1496.3 | 1506.3 | +10.0 |
| 44 | 1505.3 | 1522.9 | +17.6 |
| 45 | 1574.6 | 1603.5 | +28.9 |
| 46 | 1643.6 | 1673.7 | +30.1 |
| 47 | 1655.6 | 1680.7 | +25.2 |
| 48 | 1667.0 | 1696.3 | +29.3 |
| 49 | 1685.7 | 1718.8 | +33.1 |
| 50 | 1698.6 | 1720.1 | +21.5 |
| 51 | 3167.3 | 3211.9 | +44.6 |
| 52 | 3167.4 | 3212.0 | +44.6 |
| 53 | 3182.9 | 3227.4 | +44.5 |
| 54 | 3185.6 | 3229.1 | +43.4 |
| 55 | 3200.9 | 3244.7 | +43.8 |
| 56 | 3203.6 | 3246.6 | +43.1 |
| 57 | 3509.2 | 3561.1 | +51.8 |
| 58 | 3515.3 | 3566.4 | +51.1 |
| 59 | 3609.0 | 3661.6 | +52.7 |
| 60 | 3612.0 | 3664.0 | +52.0 |
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 20:08:42 → 2026-10-05 21:08:46, 3603 s, peak 3.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest