pyridine+CHO+COOH C7H5NO3
B_12e55a5e44 · SMILES O=Cc1ccc(C(=O)O)cn1 · InChIKey MGJUGNNSKQHFRW-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)
42 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 | 65.4 | 91.2 | +25.8 |
| 2 | 77.8 | 102.2 | +24.5 |
| 3 | 155.6 | 167.8 | +12.2 |
| 4 | 164.3 | 197.3 | +33.1 |
| 5 | 248.4 | 259.7 | +11.3 |
| 6 | 274.7 | 293.1 | +18.4 |
| 7 | 338.5 | 343.3 | +4.8 |
| 8 | 425.0 | 438.8 | +13.9 |
| 9 | 466.8 | 484.7 | +18.0 |
| 10 | 498.5 | 505.2 | +6.8 |
| 11 | 529.7 | 537.4 | +7.6 |
| 12 | 621.2 | 643.1 | +21.9 |
| 13 | 636.7 | 658.2 | +21.6 |
| 14 | 673.6 | 682.2 | +8.5 |
| 15 | 737.5 | 758.3 | +20.8 |
| 16 | 753.4 | 765.5 | +12.1 |
| 17 | 778.3 | 793.8 | +15.5 |
| 18 | 867.4 | 878.7 | +11.4 |
| 19 | 883.1 | 900.1 | +17.0 |
| 20 | 983.8 | 1007.4 | +23.6 |
| 21 | 1012.5 | 1033.7 | +21.1 |
| 22 | 1037.0 | 1050.0 | +12.9 |
| 23 | 1040.4 | 1057.3 | +16.9 |
| 24 | 1126.0 | 1140.9 | +14.9 |
| 25 | 1153.6 | 1156.8 | +3.2 |
| 26 | 1218.1 | 1244.4 | +26.2 |
| 27 | 1248.1 | 1256.9 | +8.8 |
| 28 | 1312.8 | 1308.6 | -4.1 |
| 29 | 1339.3 | 1324.1 | -15.1 |
| 30 | 1392.8 | 1409.1 | +16.3 |
| 31 | 1402.0 | 1414.5 | +12.5 |
| 32 | 1434.8 | 1454.5 | +19.7 |
| 33 | 1519.5 | 1542.2 | +22.7 |
| 34 | 1617.0 | 1651.5 | +34.6 |
| 35 | 1648.7 | 1693.4 | +44.7 |
| 36 | 1808.6 | 1843.1 | +34.5 |
| 37 | 1828.3 | 1863.7 | +35.4 |
| 38 | 2975.4 | 3024.2 | +48.8 |
| 39 | 3210.4 | 3253.2 | +42.7 |
| 40 | 3226.2 | 3268.4 | +42.3 |
| 41 | 3238.3 | 3280.8 | +42.5 |
| 42 | 3694.3 | 3733.6 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-26 12:46:44 → 2026-09-26 13:11:47, 1503 s, peak 2.91 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest