pyridine+COOH+CONH2 C7H6N2O3
B_0a616909a3 · SMILES NC(=O)c1ccc(C(=O)O)nc1 · InChIKey KGBSMDOELQXOBN-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 | 42.6 | 85.0 | +42.3 |
| 2 | 66.2 | 90.5 | +24.4 |
| 3 | 74.3 | 99.0 | +24.7 |
| 4 | 147.8 | 160.8 | +13.0 |
| 5 | 230.3 | 249.6 | +19.3 |
| 6 | 252.9 | 265.8 | +12.9 |
| 7 | 296.2 | 300.2 | +4.0 |
| 8 | 376.2 | 423.7 | +47.6 |
| 9 | 410.6 | 427.9 | +17.3 |
| 10 | 428.6 | 444.8 | +16.2 |
| 11 | 463.5 | 474.0 | +10.6 |
| 12 | 490.7 | 498.7 | +8.0 |
| 13 | 522.7 | 532.3 | +9.6 |
| 14 | 568.4 | 592.0 | +23.6 |
| 15 | 612.4 | 642.2 | +29.8 |
| 16 | 636.3 | 651.1 | +14.8 |
| 17 | 650.7 | 658.0 | +7.3 |
| 18 | 708.5 | 722.5 | +14.0 |
| 19 | 719.8 | 741.7 | +21.8 |
| 20 | 751.4 | 767.2 | +15.9 |
| 21 | 819.7 | 837.2 | +17.5 |
| 22 | 829.5 | 840.8 | +11.3 |
| 23 | 896.0 | 909.6 | +13.7 |
| 24 | 960.4 | 984.5 | +24.1 |
| 25 | 1018.3 | 1036.8 | +18.5 |
| 26 | 1042.7 | 1051.7 | +9.0 |
| 27 | 1102.6 | 1119.8 | +17.2 |
| 28 | 1130.5 | 1145.5 | +14.9 |
| 29 | 1161.0 | 1167.0 | +6.0 |
| 30 | 1166.7 | 1178.1 | +11.4 |
| 31 | 1214.4 | 1243.7 | +29.3 |
| 32 | 1324.7 | 1283.8 | -40.9 |
| 33 | 1344.4 | 1349.3 | +4.9 |
| 34 | 1384.1 | 1406.9 | +22.8 |
| 35 | 1392.8 | 1419.5 | +26.7 |
| 36 | 1413.2 | 1430.5 | +17.3 |
| 37 | 1528.8 | 1549.8 | +21.0 |
| 38 | 1611.5 | 1646.6 | +35.1 |
| 39 | 1648.3 | 1668.5 | +20.2 |
| 40 | 1650.0 | 1693.7 | +43.7 |
| 41 | 1790.5 | 1822.7 | +32.2 |
| 42 | 1850.8 | 1887.1 | +36.3 |
| 43 | 3170.6 | 3215.8 | +45.2 |
| 44 | 3227.5 | 3270.0 | +42.5 |
| 45 | 3247.5 | 3290.7 | +43.2 |
| 46 | 3584.1 | 3631.7 | +47.6 |
| 47 | 3698.3 | 3737.9 | +39.6 |
| 48 | 3703.8 | 3752.2 | +48.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 17 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, 2026-09-27 14:36:45 → 2026-09-27 15:13:08, 2183 s, peak 3.4 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest