benzene+CH3+NH2 C7H9N
B_db3788caa6 · SMILES Cc1ccccc1N · InChIKey RNVCVTLRINQCPJ-UHFFFAOYSA-N
Cheap level done
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 | 172.5 | 184.3 | +11.8 |
| 2 | 184.3 | 204.4 | +20.1 |
| 3 | 257.8 | 271.1 | +13.3 |
| 4 | 302.5 | 309.5 | +7.0 |
| 5 | 328.2 | 342.8 | +14.7 |
| 6 | 427.8 | 434.5 | +6.7 |
| 7 | 448.9 | 458.4 | +9.5 |
| 8 | 521.9 | 527.5 | +5.7 |
| 9 | 545.4 | 557.2 | +11.8 |
| 10 | 594.6 | 598.7 | +4.1 |
| 11 | 651.3 | 662.4 | +11.1 |
| 12 | 729.0 | 744.9 | +15.9 |
| 13 | 760.5 | 770.8 | +10.3 |
| 14 | 765.1 | 781.5 | +16.5 |
| 15 | 852.1 | 864.5 | +12.4 |
| 16 | 860.1 | 877.1 | +17.0 |
| 17 | 924.7 | 952.0 | +27.3 |
| 18 | 961.9 | 994.1 | +32.2 |
| 19 | 1013.8 | 1020.8 | +7.0 |
| 20 | 1066.7 | 1078.7 | +12.0 |
| 21 | 1073.3 | 1083.5 | +10.2 |
| 22 | 1100.6 | 1106.4 | +5.8 |
| 23 | 1179.4 | 1184.9 | +5.5 |
| 24 | 1193.2 | 1191.5 | -1.7 |
| 25 | 1227.4 | 1244.4 | +17.0 |
| 26 | 1311.7 | 1326.4 | +14.7 |
| 27 | 1343.7 | 1332.2 | -11.5 |
| 28 | 1371.8 | 1356.1 | -15.7 |
| 29 | 1443.0 | 1455.5 | +12.5 |
| 30 | 1498.9 | 1512.4 | +13.5 |
| 31 | 1514.5 | 1521.7 | +7.2 |
| 32 | 1535.9 | 1546.2 | +10.2 |
| 33 | 1550.4 | 1568.1 | +17.7 |
| 34 | 1643.3 | 1677.3 | +34.0 |
| 35 | 1666.8 | 1695.9 | +29.1 |
| 36 | 1697.7 | 1719.3 | +21.6 |
| 37 | 3013.4 | 3053.3 | +39.9 |
| 38 | 3066.7 | 3117.4 | +50.7 |
| 39 | 3126.1 | 3173.1 | +47.0 |
| 40 | 3165.7 | 3210.1 | +44.5 |
| 41 | 3172.7 | 3216.9 | +44.3 |
| 42 | 3189.0 | 3232.5 | +43.5 |
| 43 | 3207.3 | 3250.4 | +43.2 |
| 44 | 3544.6 | 3593.6 | +49.0 |
| 45 | 3641.8 | 3692.2 | +50.4 |
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 17:25:17 → 2026-10-07 17:45:59, 1242 s, peak 2.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest