imidazole+CN C4H3N3
B_05d1f55858 · SMILES N#Cc1ncc[nH]1 · InChIKey QMQZIXCNLUPEIN-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)
24 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 | 169.1 | 195.7 | +26.7 |
| 2 | 176.7 | 207.4 | +30.8 |
| 3 | 487.9 | 510.1 | +22.1 |
| 4 | 553.9 | 581.4 | +27.6 |
| 5 | 565.7 | 588.1 | +22.4 |
| 6 | 593.3 | 599.1 | +5.9 |
| 7 | 644.6 | 659.8 | +15.2 |
| 8 | 713.0 | 733.3 | +20.3 |
| 9 | 756.2 | 774.6 | +18.5 |
| 10 | 871.4 | 903.1 | +31.7 |
| 11 | 930.0 | 937.6 | +7.5 |
| 12 | 992.5 | 1000.7 | +8.3 |
| 13 | 1121.5 | 1128.0 | +6.5 |
| 14 | 1140.2 | 1149.2 | +9.0 |
| 15 | 1202.0 | 1216.6 | +14.6 |
| 16 | 1285.1 | 1302.6 | +17.5 |
| 17 | 1422.8 | 1450.5 | +27.7 |
| 18 | 1445.4 | 1473.9 | +28.5 |
| 19 | 1478.3 | 1497.5 | +19.2 |
| 20 | 1575.3 | 1602.5 | +27.3 |
| 21 | 2355.6 | 2396.5 | +41.0 |
| 22 | 3272.3 | 3311.3 | +39.0 |
| 23 | 3299.9 | 3339.4 | +39.6 |
| 24 | 3643.0 | 3691.1 | +48.1 |
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, 2026-09-25 21:06:52 → 2026-09-25 21:11:43, 290 s, peak 1.49 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest