pyridine+CN+NO2 C6H3N3O2
B_05fdc68538 · SMILES N#Cc1cc([N+](=O)[O-])ccn1 · InChIKey ONDDYTHSSNTDLR-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)
36 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 | 54.1 | 119.7 | +65.6 |
| 2 | 130.3 | 151.9 | +21.6 |
| 3 | 134.9 | 157.9 | +23.0 |
| 4 | 181.0 | 204.8 | +23.8 |
| 5 | 260.9 | 284.3 | +23.4 |
| 6 | 378.2 | 388.3 | +10.1 |
| 7 | 379.8 | 401.4 | +21.6 |
| 8 | 456.3 | 471.2 | +14.9 |
| 9 | 463.4 | 471.7 | +8.3 |
| 10 | 531.4 | 542.5 | +11.1 |
| 11 | 589.9 | 603.1 | +13.2 |
| 12 | 592.5 | 609.9 | +17.4 |
| 13 | 703.1 | 712.2 | +9.0 |
| 14 | 747.9 | 765.7 | +17.9 |
| 15 | 755.5 | 776.9 | +21.4 |
| 16 | 812.6 | 824.9 | +12.3 |
| 17 | 887.3 | 907.3 | +20.0 |
| 18 | 919.3 | 937.1 | +17.8 |
| 19 | 939.1 | 955.0 | +15.9 |
| 20 | 1001.3 | 1021.9 | +20.6 |
| 21 | 1009.9 | 1028.0 | +18.1 |
| 22 | 1110.5 | 1123.1 | +12.6 |
| 23 | 1127.9 | 1138.1 | +10.2 |
| 24 | 1244.8 | 1261.7 | +16.9 |
| 25 | 1309.9 | 1268.1 | -41.8 |
| 26 | 1322.1 | 1328.4 | +6.3 |
| 27 | 1402.5 | 1440.8 | +38.3 |
| 28 | 1423.3 | 1452.2 | +28.9 |
| 29 | 1502.0 | 1522.7 | +20.7 |
| 30 | 1616.5 | 1652.7 | +36.2 |
| 31 | 1631.1 | 1667.9 | +36.8 |
| 32 | 1679.2 | 1712.6 | +33.4 |
| 33 | 2363.8 | 2403.3 | +39.6 |
| 34 | 3202.7 | 3244.3 | +41.6 |
| 35 | 3260.2 | 3302.2 | +42.0 |
| 36 | 3263.0 | 3304.7 | +41.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-21, 2026-09-27 14:29:04 → 2026-09-27 14:49:01, 1196 s, peak 2.78 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest