benzene+Cl+CHO C7H5ClO
B_27a2fd4324 · SMILES O=Cc1ccc(Cl)cc1 · InChIKey AVPYQKSLYISFPO-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
36 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 | 88.9 | 104.4 | +15.5 |
| 2 | 175.3 | 191.1 | +15.9 |
| 3 | 181.5 | 200.0 | +18.5 |
| 4 | 308.9 | 317.9 | +8.9 |
| 5 | 309.0 | 318.7 | +9.7 |
| 6 | 358.0 | 362.9 | +4.8 |
| 7 | 425.1 | 434.9 | +9.8 |
| 8 | 496.9 | 510.0 | +13.1 |
| 9 | 545.0 | 551.3 | +6.3 |
| 10 | 641.3 | 646.2 | +4.9 |
| 11 | 709.1 | 718.4 | +9.3 |
| 12 | 712.9 | 732.5 | +19.6 |
| 13 | 832.6 | 849.5 | +16.8 |
| 14 | 847.5 | 859.2 | +11.8 |
| 15 | 850.6 | 866.4 | +15.9 |
| 16 | 963.3 | 988.0 | +24.7 |
| 17 | 986.6 | 1015.5 | +28.9 |
| 18 | 1031.9 | 1040.0 | +8.0 |
| 19 | 1033.9 | 1053.3 | +19.4 |
| 20 | 1106.4 | 1127.3 | +20.9 |
| 21 | 1134.7 | 1140.0 | +5.4 |
| 22 | 1197.2 | 1203.8 | +6.7 |
| 23 | 1235.2 | 1253.0 | +17.7 |
| 24 | 1329.2 | 1309.0 | -20.2 |
| 25 | 1350.8 | 1334.6 | -16.2 |
| 26 | 1429.5 | 1436.8 | +7.3 |
| 27 | 1460.2 | 1471.7 | +11.6 |
| 28 | 1533.6 | 1552.6 | +19.0 |
| 29 | 1625.7 | 1659.9 | +34.2 |
| 30 | 1648.8 | 1690.7 | +41.9 |
| 31 | 1800.4 | 1834.2 | +33.8 |
| 32 | 2914.7 | 2965.0 | +50.3 |
| 33 | 3186.6 | 3229.4 | +42.9 |
| 34 | 3216.6 | 3258.9 | +42.3 |
| 35 | 3227.8 | 3270.1 | +42.3 |
| 36 | 3230.1 | 3272.5 | +42.3 |
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, 2026-10-05 18:42:50 → 2026-10-05 19:01:44, 1134 s, peak 2.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest