pyridine+COOH+COOH C7H5NO4
B_1e7391ac15 · SMILES O=C(O)c1cccnc1C(=O)O · InChIKey GJAWHXHKYYXBSV-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)
45 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 | 20.8 | 77.6 | +56.8 |
| 2 | 85.5 | 107.6 | +22.1 |
| 3 | 105.6 | 125.6 | +20.0 |
| 4 | 166.3 | 182.3 | +16.0 |
| 5 | 178.4 | 190.4 | +12.0 |
| 6 | 238.3 | 250.9 | +12.6 |
| 7 | 328.9 | 340.4 | +11.5 |
| 8 | 347.8 | 358.2 | +10.4 |
| 9 | 407.2 | 416.2 | +9.0 |
| 10 | 416.2 | 428.8 | +12.7 |
| 11 | 532.7 | 550.6 | +17.9 |
| 12 | 572.5 | 581.0 | +8.6 |
| 13 | 602.8 | 638.8 | +36.0 |
| 14 | 621.8 | 640.3 | +18.5 |
| 15 | 634.1 | 658.5 | +24.4 |
| 16 | 648.3 | 662.2 | +13.9 |
| 17 | 727.1 | 743.7 | +16.6 |
| 18 | 752.8 | 770.9 | +18.1 |
| 19 | 770.2 | 786.6 | +16.5 |
| 20 | 829.8 | 844.7 | +15.0 |
| 21 | 838.9 | 848.5 | +9.6 |
| 22 | 846.5 | 864.0 | +17.6 |
| 23 | 980.8 | 1003.7 | +23.0 |
| 24 | 1006.7 | 1029.8 | +23.0 |
| 25 | 1079.0 | 1093.3 | +14.3 |
| 26 | 1096.2 | 1107.5 | +11.3 |
| 27 | 1152.7 | 1164.9 | +12.2 |
| 28 | 1165.0 | 1180.7 | +15.7 |
| 29 | 1213.9 | 1228.5 | +14.6 |
| 30 | 1244.2 | 1271.4 | +27.2 |
| 31 | 1287.9 | 1286.2 | -1.7 |
| 32 | 1320.0 | 1306.8 | -13.3 |
| 33 | 1397.7 | 1417.1 | +19.4 |
| 34 | 1406.9 | 1428.6 | +21.7 |
| 35 | 1485.3 | 1512.2 | +26.8 |
| 36 | 1497.7 | 1520.0 | +22.3 |
| 37 | 1616.5 | 1654.8 | +38.3 |
| 38 | 1641.0 | 1681.7 | +40.7 |
| 39 | 1829.8 | 1865.2 | +35.4 |
| 40 | 1831.9 | 1867.2 | +35.3 |
| 41 | 3184.1 | 3226.9 | +42.8 |
| 42 | 3214.3 | 3256.4 | +42.1 |
| 43 | 3228.7 | 3270.7 | +42.0 |
| 44 | 3683.3 | 3723.0 | +39.7 |
| 45 | 3688.3 | 3727.9 | +39.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-28 09:17:41 → 2026-09-28 09:52:46, 2104 s, peak 3.38 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest