benzofuran+Cl C8H5ClO
B_11dcf4d498 · SMILES Clc1cccc2occc12 · InChIKey UNIRGDBCGVDPQU-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
39 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 | 155.7 | 175.9 | +20.2 |
| 2 | 205.2 | 211.9 | +6.6 |
| 3 | 222.1 | 233.4 | +11.3 |
| 4 | 271.6 | 282.9 | +11.3 |
| 5 | 400.0 | 404.0 | +4.0 |
| 6 | 462.7 | 469.6 | +7.0 |
| 7 | 512.0 | 528.8 | +16.8 |
| 8 | 582.9 | 591.9 | +9.1 |
| 9 | 586.0 | 598.4 | +12.4 |
| 10 | 610.2 | 628.1 | +17.9 |
| 11 | 641.7 | 648.0 | +6.3 |
| 12 | 740.0 | 755.3 | +15.4 |
| 13 | 771.0 | 788.8 | +17.8 |
| 14 | 793.7 | 815.7 | +22.0 |
| 15 | 831.1 | 838.3 | +7.2 |
| 16 | 863.7 | 901.9 | +38.1 |
| 17 | 890.1 | 917.8 | +27.7 |
| 18 | 913.0 | 918.3 | +5.3 |
| 19 | 928.9 | 941.7 | +12.8 |
| 20 | 957.3 | 991.1 | +33.8 |
| 21 | 1073.0 | 1081.0 | +8.0 |
| 22 | 1077.8 | 1089.3 | +11.6 |
| 23 | 1155.8 | 1162.5 | +6.7 |
| 24 | 1179.2 | 1181.8 | +2.6 |
| 25 | 1194.5 | 1204.8 | +10.3 |
| 26 | 1245.0 | 1252.6 | +7.5 |
| 27 | 1293.7 | 1311.3 | +17.6 |
| 28 | 1368.3 | 1354.3 | -14.0 |
| 29 | 1403.0 | 1396.3 | -6.8 |
| 30 | 1465.0 | 1483.5 | +18.6 |
| 31 | 1519.3 | 1539.9 | +20.6 |
| 32 | 1590.5 | 1613.5 | +23.1 |
| 33 | 1631.3 | 1668.0 | +36.7 |
| 34 | 1664.3 | 1704.7 | +40.4 |
| 35 | 3202.9 | 3245.5 | +42.5 |
| 36 | 3223.7 | 3266.0 | +42.4 |
| 37 | 3231.1 | 3273.1 | +42.0 |
| 38 | 3281.4 | 3320.4 | +39.0 |
| 39 | 3303.6 | 3342.5 | +39.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-27 18:08:55 → 2026-09-27 18:28:52, 1197 s, peak 2.7 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest