benzene+Cl C6H5Cl
B_1ed01fda1b · SMILES Clc1ccccc1 · InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
30 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 | 189.5 | 205.2 | +15.7 |
| 2 | 296.9 | 304.5 | +7.6 |
| 3 | 415.3 | 419.7 | +4.4 |
| 4 | 418.7 | 430.1 | +11.4 |
| 5 | 479.2 | 494.3 | +15.1 |
| 6 | 627.8 | 631.5 | +3.8 |
| 7 | 698.1 | 714.3 | +16.1 |
| 8 | 710.7 | 719.1 | +8.4 |
| 9 | 755.4 | 771.2 | +15.8 |
| 10 | 843.9 | 866.2 | +22.3 |
| 11 | 913.8 | 941.0 | +27.2 |
| 12 | 965.5 | 999.3 | +33.8 |
| 13 | 994.4 | 1022.8 | +28.4 |
| 14 | 1015.3 | 1023.7 | +8.4 |
| 15 | 1049.9 | 1060.0 | +10.1 |
| 16 | 1106.0 | 1112.2 | +6.2 |
| 17 | 1108.1 | 1125.3 | +17.2 |
| 18 | 1192.9 | 1184.0 | -8.8 |
| 19 | 1207.8 | 1207.0 | -0.8 |
| 20 | 1334.6 | 1306.0 | -28.6 |
| 21 | 1356.4 | 1350.1 | -6.3 |
| 22 | 1492.8 | 1503.7 | +10.8 |
| 23 | 1526.7 | 1538.5 | +11.8 |
| 24 | 1643.2 | 1678.9 | +35.7 |
| 25 | 1644.3 | 1680.0 | +35.7 |
| 26 | 3189.2 | 3231.8 | +42.6 |
| 27 | 3197.8 | 3240.4 | +42.6 |
| 28 | 3211.4 | 3253.8 | +42.4 |
| 29 | 3223.2 | 3265.7 | +42.4 |
| 30 | 3225.1 | 3267.5 | +42.4 |
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, 2026-10-05 16:04:19 → 2026-10-05 16:13:40, 560 s, peak 1.52 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest