pyridine+NO2+vinyl C7H6N2O2
B_0f87638135 · SMILES C=Cc1ccc([N+](=O)[O-])cn1 · InChIKey HJNIFVJEIFDBNO-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)
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 | 61.9 | 90.8 | +29.0 |
| 2 | 77.5 | 121.5 | +44.0 |
| 3 | 140.3 | 141.7 | +1.4 |
| 4 | 172.5 | 183.2 | +10.8 |
| 5 | 275.1 | 289.3 | +14.2 |
| 6 | 283.8 | 292.8 | +9.0 |
| 7 | 349.6 | 356.0 | +6.4 |
| 8 | 420.9 | 430.7 | +9.8 |
| 9 | 467.3 | 474.8 | +7.6 |
| 10 | 492.4 | 497.2 | +4.8 |
| 11 | 542.8 | 551.4 | +8.7 |
| 12 | 641.8 | 648.7 | +6.9 |
| 13 | 643.9 | 649.6 | +5.7 |
| 14 | 655.0 | 663.7 | +8.7 |
| 15 | 737.6 | 760.1 | +22.5 |
| 16 | 806.2 | 818.1 | +11.9 |
| 17 | 810.2 | 823.0 | +12.8 |
| 18 | 875.1 | 890.5 | +15.4 |
| 19 | 880.3 | 893.9 | +13.6 |
| 20 | 976.3 | 989.0 | +12.8 |
| 21 | 981.7 | 1009.4 | +27.7 |
| 22 | 1001.9 | 1026.9 | +25.0 |
| 23 | 1030.6 | 1037.6 | +7.0 |
| 24 | 1035.2 | 1044.0 | +8.8 |
| 25 | 1059.4 | 1059.2 | -0.2 |
| 26 | 1142.6 | 1155.8 | +13.2 |
| 27 | 1174.9 | 1187.0 | +12.1 |
| 28 | 1243.1 | 1254.5 | +11.4 |
| 29 | 1317.7 | 1285.7 | -32.0 |
| 30 | 1338.5 | 1335.4 | -3.0 |
| 31 | 1352.1 | 1351.1 | -1.0 |
| 32 | 1395.2 | 1433.0 | +37.8 |
| 33 | 1421.6 | 1446.6 | +25.1 |
| 34 | 1465.8 | 1470.7 | +4.9 |
| 35 | 1517.2 | 1540.0 | +22.8 |
| 36 | 1599.3 | 1626.8 | +27.6 |
| 37 | 1637.8 | 1681.3 | +43.5 |
| 38 | 1658.7 | 1688.5 | +29.8 |
| 39 | 1708.7 | 1742.0 | +33.3 |
| 40 | 3172.3 | 3212.1 | +39.8 |
| 41 | 3185.1 | 3226.4 | +41.3 |
| 42 | 3209.2 | 3252.5 | +43.3 |
| 43 | 3223.8 | 3266.8 | +43.0 |
| 44 | 3249.0 | 3291.3 | +42.2 |
| 45 | 3271.5 | 3314.2 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-27 17:57:16 → 2026-09-27 18:26:40, 1764 s, peak 3.06 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest