pyridine+NH2+NH2 C5H7N3
B_0bd0e0a52e · SMILES Nc1cccnc1N · InChIKey ZZYXNRREDYWPLN-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)
39 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 | 179.8 | 194.9 | +15.2 |
| 2 | 243.8 | 283.0 | +39.2 |
| 3 | 301.3 | 316.8 | +15.4 |
| 4 | 308.6 | 322.1 | +13.5 |
| 5 | 452.2 | 465.4 | +13.3 |
| 6 | 461.1 | 470.7 | +9.6 |
| 7 | 492.3 | 514.2 | +21.9 |
| 8 | 549.1 | 555.8 | +6.7 |
| 9 | 576.8 | 591.7 | +14.9 |
| 10 | 599.3 | 604.0 | +4.7 |
| 11 | 735.7 | 752.0 | +16.3 |
| 12 | 759.4 | 777.3 | +18.0 |
| 13 | 779.4 | 789.9 | +10.5 |
| 14 | 798.0 | 813.6 | +15.7 |
| 15 | 834.8 | 853.8 | +18.9 |
| 16 | 904.9 | 912.2 | +7.3 |
| 17 | 917.5 | 945.3 | +27.8 |
| 18 | 949.6 | 986.3 | +36.7 |
| 19 | 1068.3 | 1083.9 | +15.6 |
| 20 | 1090.7 | 1104.4 | +13.8 |
| 21 | 1144.2 | 1149.5 | +5.3 |
| 22 | 1179.0 | 1182.4 | +3.4 |
| 23 | 1283.2 | 1279.8 | -3.3 |
| 24 | 1322.4 | 1328.1 | +5.7 |
| 25 | 1348.5 | 1355.8 | +7.4 |
| 26 | 1392.0 | 1387.6 | -4.4 |
| 27 | 1509.6 | 1529.4 | +19.8 |
| 28 | 1517.8 | 1539.0 | +21.1 |
| 29 | 1631.3 | 1658.5 | +27.2 |
| 30 | 1646.7 | 1682.9 | +36.2 |
| 31 | 1676.3 | 1698.7 | +22.4 |
| 32 | 1690.5 | 1717.1 | +26.6 |
| 33 | 3173.7 | 3217.8 | +44.1 |
| 34 | 3177.9 | 3221.9 | +44.0 |
| 35 | 3212.6 | 3256.0 | +43.4 |
| 36 | 3493.8 | 3545.9 | +52.1 |
| 37 | 3505.3 | 3556.5 | +51.2 |
| 38 | 3599.6 | 3651.5 | +51.9 |
| 39 | 3615.4 | 3666.5 | +51.1 |
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-hel1-16, 2026-09-26 08:17:22 → 2026-09-26 08:29:56, 754 s, peak 2.21 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest