pyrrole+CN C5H4N2
B_0cbed74ddc · SMILES N#Cc1cc[nH]c1 · InChIKey PCYWMDGJYQAMCR-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 | 173.2 | 198.9 | +25.7 |
| 2 | 174.6 | 202.1 | +27.4 |
| 3 | 495.9 | 525.4 | +29.5 |
| 4 | 520.5 | 564.2 | +43.6 |
| 5 | 557.3 | 568.8 | +11.4 |
| 6 | 566.1 | 577.0 | +10.9 |
| 7 | 636.7 | 658.3 | +21.5 |
| 8 | 659.2 | 673.9 | +14.6 |
| 9 | 700.5 | 733.6 | +33.1 |
| 10 | 791.0 | 829.8 | +38.8 |
| 11 | 856.0 | 890.5 | +34.5 |
| 12 | 906.2 | 911.2 | +5.0 |
| 13 | 972.0 | 981.7 | +9.7 |
| 14 | 1085.5 | 1094.7 | +9.3 |
| 15 | 1109.0 | 1110.3 | +1.2 |
| 16 | 1169.8 | 1178.9 | +9.1 |
| 17 | 1272.3 | 1280.4 | +8.1 |
| 18 | 1322.1 | 1339.7 | +17.7 |
| 19 | 1406.9 | 1428.5 | +21.6 |
| 20 | 1476.8 | 1502.0 | +25.3 |
| 21 | 1543.0 | 1562.2 | +19.1 |
| 22 | 1603.1 | 1627.8 | +24.7 |
| 23 | 2349.2 | 2387.9 | +38.7 |
| 24 | 3277.5 | 3316.5 | +39.0 |
| 25 | 3295.1 | 3334.3 | +39.1 |
| 26 | 3297.3 | 3336.6 | +39.2 |
| 27 | 3664.5 | 3710.8 | +46.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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 15:13:08 → 2026-09-27 15:19:37, 388 s, peak 1.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest