imidazole+CHO C4H4N2O
B_006cc9d756 · SMILES O=Cc1c[nH]cn1 · InChIKey ZQEXIXXJFSQPNA-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)
27 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 | 154.9 | 180.3 | +25.4 |
| 2 | 204.8 | 217.2 | +12.4 |
| 3 | 271.6 | 287.8 | +16.1 |
| 4 | 508.2 | 512.9 | +4.7 |
| 5 | 560.1 | 586.5 | +26.4 |
| 6 | 661.5 | 672.2 | +10.7 |
| 7 | 688.1 | 699.1 | +11.0 |
| 8 | 766.8 | 775.7 | +8.9 |
| 9 | 780.2 | 809.7 | +29.5 |
| 10 | 828.0 | 850.9 | +22.9 |
| 11 | 944.1 | 951.2 | +7.1 |
| 12 | 992.3 | 1005.6 | +13.3 |
| 13 | 1032.9 | 1052.8 | +19.9 |
| 14 | 1101.0 | 1108.5 | +7.5 |
| 15 | 1124.7 | 1139.2 | +14.5 |
| 16 | 1249.0 | 1256.1 | +7.1 |
| 17 | 1296.8 | 1320.7 | +23.8 |
| 18 | 1377.3 | 1396.0 | +18.7 |
| 19 | 1429.1 | 1442.4 | +13.3 |
| 20 | 1450.1 | 1474.0 | +23.9 |
| 21 | 1548.5 | 1573.0 | +24.5 |
| 22 | 1581.7 | 1609.4 | +27.8 |
| 23 | 1792.3 | 1825.9 | +33.6 |
| 24 | 2952.6 | 3001.7 | +49.1 |
| 25 | 3271.5 | 3311.2 | +39.7 |
| 26 | 3307.7 | 3346.7 | +39.0 |
| 27 | 3639.1 | 3688.9 | +49.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 8 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-hel1-14, 2026-09-27 06:37:49 → 2026-09-27 06:44:34, 404 s, peak 1.6 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest