imidazole+CHO C4H4N2O
B_130bab9818 · SMILES O=Cc1ncc[nH]1 · InChIKey XYHKNCXZYYTLRG-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 | 157.6 | 182.2 | +24.6 |
| 2 | 202.1 | 218.2 | +16.1 |
| 3 | 294.9 | 311.8 | +17.0 |
| 4 | 522.1 | 526.8 | +4.7 |
| 5 | 609.5 | 637.7 | +28.2 |
| 6 | 670.4 | 697.5 | +27.1 |
| 7 | 702.4 | 719.2 | +16.8 |
| 8 | 770.1 | 785.3 | +15.2 |
| 9 | 773.2 | 796.9 | +23.6 |
| 10 | 871.2 | 895.7 | +24.5 |
| 11 | 931.8 | 939.2 | +7.4 |
| 12 | 996.7 | 1007.1 | +10.5 |
| 13 | 1014.4 | 1039.3 | +24.9 |
| 14 | 1111.6 | 1125.8 | +14.2 |
| 15 | 1136.9 | 1145.8 | +8.9 |
| 16 | 1200.6 | 1214.6 | +14.0 |
| 17 | 1314.0 | 1331.4 | +17.3 |
| 18 | 1373.3 | 1386.3 | +13.0 |
| 19 | 1446.3 | 1468.0 | +21.7 |
| 20 | 1449.3 | 1478.4 | +29.1 |
| 21 | 1499.0 | 1517.9 | +18.9 |
| 22 | 1575.1 | 1602.8 | +27.7 |
| 23 | 1771.6 | 1806.3 | +34.7 |
| 24 | 2995.8 | 3044.5 | +48.7 |
| 25 | 3265.6 | 3304.7 | +39.2 |
| 26 | 3294.5 | 3334.1 | +39.6 |
| 27 | 3636.8 | 3684.9 | +48.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-27 05:42:24 → 2026-09-27 05:48:20, 355 s, peak 1.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest