pyrrole+CONH2 C5H6N2O
B_1840a279a7 · SMILES NC(=O)c1cc[nH]c1 · InChIKey AKWIAIDKXNKXDI-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)
36 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 | 73.5 | 98.5 | +25.0 |
| 2 | 183.3 | 200.5 | +17.3 |
| 3 | 195.2 | 210.1 | +14.9 |
| 4 | 400.7 | 406.1 | +5.4 |
| 5 | 433.4 | 454.0 | +20.6 |
| 6 | 481.8 | 518.9 | +37.2 |
| 7 | 508.8 | 525.3 | +16.5 |
| 8 | 540.4 | 561.8 | +21.4 |
| 9 | 637.7 | 651.9 | +14.1 |
| 10 | 643.7 | 656.2 | +12.5 |
| 11 | 671.1 | 682.3 | +11.1 |
| 12 | 691.5 | 724.0 | +32.5 |
| 13 | 753.3 | 770.9 | +17.7 |
| 14 | 801.0 | 827.1 | +26.0 |
| 15 | 877.5 | 898.6 | +21.1 |
| 16 | 905.7 | 910.9 | +5.3 |
| 17 | 958.1 | 967.6 | +9.5 |
| 18 | 1067.5 | 1072.3 | +4.8 |
| 19 | 1101.7 | 1105.7 | +4.0 |
| 20 | 1104.8 | 1121.1 | +16.4 |
| 21 | 1166.6 | 1174.1 | +7.6 |
| 22 | 1228.6 | 1240.9 | +12.3 |
| 23 | 1281.3 | 1287.7 | +6.4 |
| 24 | 1393.2 | 1414.4 | +21.3 |
| 25 | 1437.1 | 1463.1 | +25.9 |
| 26 | 1475.0 | 1498.3 | +23.3 |
| 27 | 1542.4 | 1562.6 | +20.1 |
| 28 | 1603.9 | 1627.1 | +23.2 |
| 29 | 1648.9 | 1668.0 | +19.2 |
| 30 | 1785.4 | 1818.0 | +32.6 |
| 31 | 3274.6 | 3314.6 | +40.0 |
| 32 | 3276.0 | 3316.2 | +40.3 |
| 33 | 3293.8 | 3333.9 | +40.1 |
| 34 | 3565.0 | 3614.2 | +49.3 |
| 35 | 3661.3 | 3709.4 | +48.0 |
| 36 | 3682.0 | 3731.5 | +49.5 |
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-hel1-18, 2026-09-28 01:30:57 → 2026-09-28 01:41:40, 642 s, peak 2.05 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest