furan+Cl C4H3ClO
B_136498b70f · SMILES Clc1ccco1 · InChIKey YSMYHWBQQONPRD-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)
21 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 | 222.0 | 245.0 | +23.0 |
| 2 | 313.0 | 322.6 | +9.6 |
| 3 | 490.7 | 496.5 | +5.7 |
| 4 | 609.7 | 625.6 | +15.9 |
| 5 | 623.8 | 655.0 | +31.2 |
| 6 | 727.6 | 761.5 | +33.8 |
| 7 | 801.4 | 834.7 | +33.3 |
| 8 | 865.3 | 900.7 | +35.4 |
| 9 | 896.9 | 901.5 | +4.6 |
| 10 | 935.7 | 943.7 | +8.1 |
| 11 | 1035.7 | 1044.8 | +9.0 |
| 12 | 1096.0 | 1109.0 | +13.0 |
| 13 | 1151.3 | 1159.2 | +7.9 |
| 14 | 1211.3 | 1228.8 | +17.5 |
| 15 | 1259.0 | 1268.3 | +9.3 |
| 16 | 1419.7 | 1440.2 | +20.5 |
| 17 | 1522.5 | 1546.2 | +23.7 |
| 18 | 1621.2 | 1645.4 | +24.2 |
| 19 | 3270.6 | 3310.2 | +39.6 |
| 20 | 3291.7 | 3331.4 | +39.7 |
| 21 | 3311.4 | 3350.3 | +38.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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 21:52:04 → 2026-09-27 21:55:54, 230 s, peak 1.32 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest