pyridine+COOH+NO2 C6H4N2O4
B_1f4e104c2d · SMILES O=C(O)c1ncccc1[N+](=O)[O-] · InChIKey ZUUJWCKWJJGJOE-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)
42 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 | 18.3 | 89.4 | +71.1 |
| 2 | 101.2 | 121.1 | +20.0 |
| 3 | 104.9 | 140.9 | +35.9 |
| 4 | 159.1 | 168.7 | +9.7 |
| 5 | 179.3 | 196.6 | +17.3 |
| 6 | 267.7 | 285.2 | +17.5 |
| 7 | 327.7 | 337.1 | +9.4 |
| 8 | 346.6 | 359.8 | +13.1 |
| 9 | 418.5 | 429.9 | +11.4 |
| 10 | 436.1 | 449.0 | +12.9 |
| 11 | 527.3 | 539.5 | +12.3 |
| 12 | 575.2 | 586.3 | +11.1 |
| 13 | 607.7 | 636.6 | +28.9 |
| 14 | 633.8 | 652.2 | +18.4 |
| 15 | 688.1 | 699.7 | +11.6 |
| 16 | 733.8 | 756.7 | +23.0 |
| 17 | 769.7 | 791.4 | +21.6 |
| 18 | 794.2 | 810.7 | +16.5 |
| 19 | 799.4 | 812.1 | +12.7 |
| 20 | 840.5 | 853.2 | +12.7 |
| 21 | 874.2 | 889.8 | +15.6 |
| 22 | 987.1 | 1004.5 | +17.4 |
| 23 | 1010.5 | 1033.2 | +22.7 |
| 24 | 1080.0 | 1092.9 | +13.0 |
| 25 | 1094.0 | 1106.7 | +12.7 |
| 26 | 1149.1 | 1159.3 | +10.2 |
| 27 | 1182.6 | 1196.8 | +14.2 |
| 28 | 1230.8 | 1255.5 | +24.6 |
| 29 | 1283.0 | 1277.9 | -5.1 |
| 30 | 1317.9 | 1295.7 | -22.2 |
| 31 | 1393.6 | 1417.4 | +23.8 |
| 32 | 1402.5 | 1444.6 | +42.1 |
| 33 | 1473.1 | 1493.3 | +20.2 |
| 34 | 1500.9 | 1522.7 | +21.8 |
| 35 | 1612.0 | 1645.1 | +33.1 |
| 36 | 1630.2 | 1665.4 | +35.2 |
| 37 | 1672.8 | 1707.9 | +35.1 |
| 38 | 1858.3 | 1893.7 | +35.4 |
| 39 | 3192.8 | 3234.6 | +41.9 |
| 40 | 3224.6 | 3266.3 | +41.7 |
| 41 | 3252.3 | 3294.4 | +42.0 |
| 42 | 3673.2 | 3713.4 | +40.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-28 09:52:46 → 2026-09-28 10:23:38, 1851 s, peak 3.24 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest