pyrrole+OH C4H5NO
B_02eeb0d266 · SMILES Oc1ccc[nH]1 · InChIKey WLODWTPNUWYZKN-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 | 204.1 | 298.2 | +94.1 |
| 2 | 277.2 | 317.6 | +40.3 |
| 3 | 407.0 | 419.9 | +12.9 |
| 4 | 408.0 | 453.4 | +45.4 |
| 5 | 616.0 | 637.6 | +21.6 |
| 6 | 630.3 | 653.3 | +23.0 |
| 7 | 677.2 | 682.0 | +4.8 |
| 8 | 683.0 | 706.9 | +23.8 |
| 9 | 733.7 | 763.5 | +29.8 |
| 10 | 834.4 | 875.2 | +40.8 |
| 11 | 893.8 | 899.2 | +5.4 |
| 12 | 998.7 | 1007.2 | +8.5 |
| 13 | 1051.3 | 1060.1 | +8.8 |
| 14 | 1106.8 | 1117.5 | +10.7 |
| 15 | 1147.3 | 1153.0 | +5.7 |
| 16 | 1183.8 | 1207.9 | +24.1 |
| 17 | 1286.8 | 1296.8 | +10.0 |
| 18 | 1344.1 | 1355.5 | +11.4 |
| 19 | 1436.2 | 1456.6 | +20.4 |
| 20 | 1544.2 | 1565.3 | +21.1 |
| 21 | 1556.5 | 1580.4 | +23.8 |
| 22 | 1645.7 | 1668.5 | +22.8 |
| 23 | 3250.7 | 3291.7 | +41.0 |
| 24 | 3263.3 | 3304.5 | +41.2 |
| 25 | 3289.5 | 3330.1 | +40.6 |
| 26 | 3672.1 | 3718.9 | +46.8 |
| 27 | 3782.8 | 3820.7 | +37.8 |
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-hel1-21, 2026-09-27 14:23:11 → 2026-09-27 14:29:04, 352 s, peak 1.52 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest