pyridine+COOH+CONH2 C7H6N2O3
B_036fa22fe6 · SMILES NC(=O)c1cnccc1C(=O)O · InChIKey WWYUMUYJDXXBSR-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)
48 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 | 24.2 | 75.6 | +51.3 |
| 2 | 85.9 | 107.2 | +21.3 |
| 3 | 114.8 | 136.1 | +21.3 |
| 4 | 152.6 | 160.2 | +7.6 |
| 5 | 157.1 | 177.6 | +20.5 |
| 6 | 234.9 | 248.1 | +13.2 |
| 7 | 327.6 | 332.3 | +4.6 |
| 8 | 338.0 | 349.0 | +11.0 |
| 9 | 387.2 | 400.4 | +13.2 |
| 10 | 407.8 | 418.4 | +10.6 |
| 11 | 428.2 | 456.3 | +28.1 |
| 12 | 540.6 | 558.4 | +17.8 |
| 13 | 560.1 | 570.8 | +10.7 |
| 14 | 591.6 | 610.4 | +18.7 |
| 15 | 626.5 | 638.0 | +11.5 |
| 16 | 631.3 | 656.5 | +25.1 |
| 17 | 648.5 | 664.4 | +15.8 |
| 18 | 728.5 | 745.7 | +17.2 |
| 19 | 756.9 | 770.6 | +13.7 |
| 20 | 765.1 | 783.3 | +18.2 |
| 21 | 815.1 | 829.5 | +14.4 |
| 22 | 819.5 | 834.8 | +15.4 |
| 23 | 872.5 | 887.5 | +14.9 |
| 24 | 964.6 | 981.5 | +16.9 |
| 25 | 996.0 | 1022.5 | +26.5 |
| 26 | 1071.0 | 1083.2 | +12.1 |
| 27 | 1110.9 | 1125.1 | +14.3 |
| 28 | 1120.1 | 1134.7 | +14.7 |
| 29 | 1167.3 | 1181.3 | +14.0 |
| 30 | 1213.3 | 1226.5 | +13.3 |
| 31 | 1231.9 | 1251.7 | +19.8 |
| 32 | 1296.8 | 1261.5 | -35.3 |
| 33 | 1322.0 | 1328.2 | +6.2 |
| 34 | 1379.6 | 1405.1 | +25.6 |
| 35 | 1394.5 | 1418.0 | +23.5 |
| 36 | 1446.7 | 1458.7 | +12.0 |
| 37 | 1533.5 | 1556.0 | +22.4 |
| 38 | 1614.1 | 1652.7 | +38.6 |
| 39 | 1633.7 | 1668.5 | +34.9 |
| 40 | 1647.6 | 1676.8 | +29.2 |
| 41 | 1800.9 | 1833.5 | +32.6 |
| 42 | 1839.5 | 1875.1 | +35.7 |
| 43 | 3182.3 | 3225.4 | +43.1 |
| 44 | 3186.6 | 3230.1 | +43.5 |
| 45 | 3232.4 | 3275.2 | +42.8 |
| 46 | 3570.0 | 3618.1 | +48.2 |
| 47 | 3686.0 | 3725.6 | +39.6 |
| 48 | 3690.8 | 3739.2 | +48.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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-hel1-18, 2026-09-27 12:49:29 → 2026-09-27 13:22:07, 1958 s, peak 3.43 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest