pyrrole+CHO C5H5NO
B_0c27d0c8d1 · SMILES O=Cc1ccc[nH]1 · InChIKey ZSKGQVFRTSEPJT-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)
30 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 | 153.4 | 175.9 | +22.4 |
| 2 | 197.2 | 212.6 | +15.5 |
| 3 | 299.6 | 316.4 | +16.8 |
| 4 | 508.4 | 512.1 | +3.8 |
| 5 | 574.7 | 609.8 | +35.1 |
| 6 | 632.4 | 647.9 | +15.5 |
| 7 | 671.4 | 691.5 | +20.1 |
| 8 | 753.6 | 774.2 | +20.6 |
| 9 | 769.0 | 778.8 | +9.8 |
| 10 | 823.0 | 852.3 | +29.3 |
| 11 | 888.6 | 902.5 | +14.0 |
| 12 | 897.2 | 917.1 | +20.0 |
| 13 | 988.3 | 997.8 | +9.5 |
| 14 | 1010.7 | 1037.9 | +27.2 |
| 15 | 1070.5 | 1073.1 | +2.6 |
| 16 | 1116.6 | 1127.4 | +10.9 |
| 17 | 1146.9 | 1155.0 | +8.1 |
| 18 | 1283.6 | 1291.6 | +8.0 |
| 19 | 1327.3 | 1344.8 | +17.5 |
| 20 | 1400.9 | 1411.8 | +10.9 |
| 21 | 1452.3 | 1471.9 | +19.6 |
| 22 | 1483.3 | 1506.9 | +23.6 |
| 23 | 1508.2 | 1525.0 | +16.8 |
| 24 | 1605.9 | 1628.8 | +22.9 |
| 25 | 1757.6 | 1790.3 | +32.7 |
| 26 | 2948.9 | 2998.7 | +49.7 |
| 27 | 3256.1 | 3295.6 | +39.5 |
| 28 | 3267.7 | 3307.6 | +39.8 |
| 29 | 3282.8 | 3322.8 | +39.9 |
| 30 | 3643.3 | 3690.1 | +46.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-26 08:54:00 → 2026-09-26 09:00:57, 416 s, peak 1.65 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest