pyridine+NO2+NO2 C5H3N3O4
B_1039ee0164 · SMILES O=[N+]([O-])c1ccncc1[N+](=O)[O-] · InChIKey AGWLZVDRBYEOSR-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 | 36.6 | 117.9 | +81.3 |
| 2 | 96.7 | 136.0 | +39.3 |
| 3 | 120.4 | 144.4 | +24.0 |
| 4 | 176.9 | 204.8 | +27.9 |
| 5 | 189.8 | 207.3 | +17.5 |
| 6 | 268.6 | 282.9 | +14.4 |
| 7 | 333.9 | 343.6 | +9.7 |
| 8 | 369.6 | 388.9 | +19.2 |
| 9 | 396.3 | 414.1 | +17.7 |
| 10 | 425.4 | 437.4 | +12.0 |
| 11 | 572.9 | 587.9 | +15.0 |
| 12 | 600.4 | 614.1 | +13.8 |
| 13 | 679.2 | 689.1 | +9.9 |
| 14 | 706.9 | 727.8 | +20.9 |
| 15 | 726.6 | 739.5 | +12.9 |
| 16 | 749.5 | 776.2 | +26.7 |
| 17 | 790.3 | 814.3 | +24.0 |
| 18 | 855.8 | 873.0 | +17.2 |
| 19 | 871.0 | 888.5 | +17.4 |
| 20 | 875.5 | 892.1 | +16.6 |
| 21 | 958.0 | 975.7 | +17.7 |
| 22 | 999.6 | 1030.3 | +30.7 |
| 23 | 1073.0 | 1086.6 | +13.6 |
| 24 | 1128.6 | 1144.2 | +15.6 |
| 25 | 1185.1 | 1204.8 | +19.8 |
| 26 | 1228.1 | 1238.9 | +10.8 |
| 27 | 1312.3 | 1270.1 | -42.2 |
| 28 | 1320.7 | 1327.6 | +7.0 |
| 29 | 1400.4 | 1442.5 | +42.1 |
| 30 | 1414.7 | 1456.2 | +41.5 |
| 31 | 1445.7 | 1464.3 | +18.6 |
| 32 | 1516.3 | 1539.8 | +23.5 |
| 33 | 1616.3 | 1656.3 | +40.0 |
| 34 | 1631.4 | 1670.4 | +38.9 |
| 35 | 1660.8 | 1691.7 | +30.9 |
| 36 | 1676.4 | 1707.3 | +30.9 |
| 37 | 3202.1 | 3243.8 | +41.8 |
| 38 | 3222.9 | 3265.4 | +42.5 |
| 39 | 3246.2 | 3287.9 | +41.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-26 18:14:02 → 2026-09-26 18:38:23, 1461 s, peak 3.02 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest