pyridine+NH2+CONH2 C6H7N3O
B_1cd7193f23 · SMILES NC(=O)c1ncccc1N · InChIKey KAAUMYRJIPPSNP-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)
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 | 78.0 | 105.5 | +27.5 |
| 2 | 130.4 | 147.0 | +16.6 |
| 3 | 243.7 | 265.1 | +21.4 |
| 4 | 261.6 | 278.5 | +16.9 |
| 5 | 274.0 | 338.0 | +64.0 |
| 6 | 334.9 | 371.2 | +36.3 |
| 7 | 377.3 | 398.0 | +20.6 |
| 8 | 410.1 | 417.4 | +7.3 |
| 9 | 454.1 | 470.3 | +16.2 |
| 10 | 503.0 | 516.2 | +13.2 |
| 11 | 552.3 | 566.8 | +14.5 |
| 12 | 581.4 | 586.0 | +4.7 |
| 13 | 631.2 | 643.1 | +11.9 |
| 14 | 643.9 | 660.8 | +16.9 |
| 15 | 657.1 | 672.7 | +15.6 |
| 16 | 717.8 | 734.5 | +16.7 |
| 17 | 733.2 | 746.2 | +13.0 |
| 18 | 805.9 | 823.6 | +17.7 |
| 19 | 814.4 | 829.0 | +14.6 |
| 20 | 882.3 | 890.0 | +7.7 |
| 21 | 910.5 | 936.7 | +26.2 |
| 22 | 974.1 | 1004.8 | +30.7 |
| 23 | 1072.1 | 1082.3 | +10.2 |
| 24 | 1091.5 | 1106.5 | +15.0 |
| 25 | 1105.8 | 1122.3 | +16.4 |
| 26 | 1172.2 | 1180.8 | +8.6 |
| 27 | 1180.8 | 1190.1 | +9.3 |
| 28 | 1286.8 | 1294.5 | +7.8 |
| 29 | 1328.5 | 1299.0 | -29.6 |
| 30 | 1375.5 | 1384.9 | +9.4 |
| 31 | 1419.8 | 1440.2 | +20.4 |
| 32 | 1494.5 | 1517.1 | +22.6 |
| 33 | 1507.7 | 1524.3 | +16.6 |
| 34 | 1599.6 | 1626.1 | +26.5 |
| 35 | 1605.5 | 1635.3 | +29.9 |
| 36 | 1630.0 | 1662.5 | +32.5 |
| 37 | 1670.4 | 1701.4 | +31.1 |
| 38 | 1760.0 | 1787.3 | +27.3 |
| 39 | 3179.2 | 3222.9 | +43.6 |
| 40 | 3184.5 | 3228.1 | +43.6 |
| 41 | 3209.3 | 3252.5 | +43.2 |
| 42 | 3493.3 | 3545.4 | +52.1 |
| 43 | 3587.1 | 3635.1 | +48.0 |
| 44 | 3669.9 | 3719.8 | +49.9 |
| 45 | 3726.6 | 3774.2 | +47.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-28 07:50:18 → 2026-09-28 08:13:31, 1392 s, peak 2.8 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest