benzene+CH3+NO2 C7H7NO2
B_03bf20e8fe · SMILES Cc1ccc([N+](=O)[O-])cc1 · InChIKey ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 | 29.6 | -34.6 | -64.3 |
| 2 | 62.3 | 119.0 | +56.6 |
| 3 | 109.5 | 121.5 | +12.0 |
| 4 | 222.1 | 236.0 | +13.9 |
| 5 | 285.2 | 300.5 | +15.3 |
| 6 | 358.1 | 364.5 | +6.4 |
| 7 | 363.2 | 368.9 | +5.7 |
| 8 | 422.4 | 434.6 | +12.2 |
| 9 | 484.1 | 495.0 | +10.9 |
| 10 | 535.5 | 543.9 | +8.5 |
| 11 | 626.6 | 635.9 | +9.3 |
| 12 | 648.4 | 652.0 | +3.6 |
| 13 | 697.9 | 715.1 | +17.2 |
| 14 | 748.3 | 768.4 | +20.1 |
| 15 | 798.4 | 810.2 | +11.8 |
| 16 | 855.4 | 871.7 | +16.4 |
| 17 | 857.4 | 873.7 | +16.3 |
| 18 | 872.4 | 887.7 | +15.3 |
| 19 | 982.0 | 1012.5 | +30.5 |
| 20 | 990.1 | 1013.4 | +23.2 |
| 21 | 1021.6 | 1024.0 | +2.4 |
| 22 | 1036.5 | 1041.9 | +5.4 |
| 23 | 1074.8 | 1082.8 | +8.1 |
| 24 | 1134.5 | 1141.5 | +7.0 |
| 25 | 1143.1 | 1153.9 | +10.9 |
| 26 | 1214.1 | 1216.3 | +2.2 |
| 27 | 1240.1 | 1256.7 | +16.6 |
| 28 | 1338.2 | 1326.8 | -11.4 |
| 29 | 1371.0 | 1341.6 | -29.4 |
| 30 | 1397.5 | 1443.2 | +45.6 |
| 31 | 1443.0 | 1453.4 | +10.4 |
| 32 | 1453.8 | 1467.0 | +13.2 |
| 33 | 1517.5 | 1520.4 | +2.9 |
| 34 | 1520.3 | 1527.6 | +7.4 |
| 35 | 1543.7 | 1560.5 | +16.8 |
| 36 | 1615.9 | 1641.9 | +26.0 |
| 37 | 1659.6 | 1697.6 | +38.0 |
| 38 | 1669.3 | 1701.3 | +32.0 |
| 39 | 3045.9 | 3081.4 | +35.5 |
| 40 | 3105.4 | 3153.7 | +48.2 |
| 41 | 3133.6 | 3180.6 | +47.0 |
| 42 | 3193.6 | 3236.5 | +42.9 |
| 43 | 3194.6 | 3237.4 | +42.8 |
| 44 | 3250.7 | 3293.1 | +42.4 |
| 45 | 3250.9 | 3293.4 | +42.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 111 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, 2026-09-27 11:35:08 → 2026-09-27 11:56:20, 1271 s, peak 2.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest