benzene+CH3+NH2 C7H9N
B_c66f269f67 · SMILES Cc1ccc(N)cc1 · InChIKey RZXMPPFPUUCRFN-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
45 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 | 33.9 | -56.6 | -90.5 |
| 2 | 142.6 | 151.4 | +8.8 |
| 3 | 277.0 | 298.4 | +21.4 |
| 4 | 299.6 | 305.8 | +6.2 |
| 5 | 324.8 | 337.1 | +12.4 |
| 6 | 408.7 | 414.1 | +5.4 |
| 7 | 419.7 | 430.4 | +10.7 |
| 8 | 467.9 | 471.7 | +3.8 |
| 9 | 515.2 | 524.7 | +9.6 |
| 10 | 648.0 | 664.0 | +16.0 |
| 11 | 660.9 | 666.4 | +5.6 |
| 12 | 719.0 | 735.1 | +16.2 |
| 13 | 754.7 | 762.4 | +7.7 |
| 14 | 825.4 | 842.7 | +17.3 |
| 15 | 825.6 | 844.7 | +19.1 |
| 16 | 856.1 | 866.4 | +10.2 |
| 17 | 938.7 | 959.7 | +21.0 |
| 18 | 942.1 | 974.2 | +32.1 |
| 19 | 1013.7 | 1015.5 | +1.8 |
| 20 | 1034.2 | 1039.2 | +5.0 |
| 21 | 1075.6 | 1081.9 | +6.3 |
| 22 | 1109.5 | 1120.2 | +10.7 |
| 23 | 1165.4 | 1157.5 | -7.9 |
| 24 | 1217.1 | 1213.7 | -3.4 |
| 25 | 1243.5 | 1259.0 | +15.6 |
| 26 | 1315.0 | 1321.3 | +6.3 |
| 27 | 1350.4 | 1330.8 | -19.7 |
| 28 | 1371.9 | 1363.0 | -8.9 |
| 29 | 1444.1 | 1452.9 | +8.8 |
| 30 | 1479.4 | 1491.8 | +12.4 |
| 31 | 1517.8 | 1521.4 | +3.7 |
| 32 | 1528.6 | 1535.1 | +6.4 |
| 33 | 1571.0 | 1587.7 | +16.7 |
| 34 | 1638.7 | 1671.7 | +33.0 |
| 35 | 1678.7 | 1701.6 | +22.9 |
| 36 | 1696.5 | 1725.2 | +28.6 |
| 37 | 3032.9 | 3069.9 | +36.9 |
| 38 | 3088.2 | 3137.8 | +49.6 |
| 39 | 3115.8 | 3164.0 | +48.1 |
| 40 | 3164.9 | 3209.3 | +44.3 |
| 41 | 3165.3 | 3209.8 | +44.5 |
| 42 | 3181.4 | 3225.7 | +44.3 |
| 43 | 3184.8 | 3228.9 | +44.1 |
| 44 | 3539.9 | 3588.8 | +48.8 |
| 45 | 3637.3 | 3687.5 | +50.2 |
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, 2026-10-07 13:09:32 → 2026-10-07 13:28:33, 1141 s, peak 2.13 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest