benzene+CH3+NO2+ C7H7NO2
P3c_03bf20e8fe · SMILES Cc1ccc([N+](=O)[O-])cc1 · InChIKey ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Cheap level done
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 | 26.9 | 29.3 | +2.4 |
| 2 | 76.2 | 96.9 | +20.7 |
| 3 | 81.0 | 107.6 | +26.7 |
| 4 | 162.8 | 201.7 | +38.8 |
| 5 | 222.9 | 234.2 | +11.3 |
| 6 | 301.6 | 335.4 | +33.8 |
| 7 | 340.7 | 345.4 | +4.8 |
| 8 | 369.4 | 368.8 | -0.6 |
| 9 | 372.5 | 391.1 | +18.5 |
| 10 | 507.6 | 509.4 | +1.8 |
| 11 | 560.9 | 540.5 | -20.3 |
| 12 | 603.6 | 613.3 | +9.7 |
| 13 | 669.7 | 675.2 | +5.6 |
| 14 | 728.3 | 750.3 | +22.0 |
| 15 | 763.4 | 789.1 | +25.6 |
| 16 | 805.5 | 801.2 | -4.3 |
| 17 | 815.1 | 850.6 | +35.5 |
| 18 | 844.3 | 861.1 | +16.8 |
| 19 | 988.3 | 992.9 | +4.6 |
| 20 | 998.6 | 1006.6 | +8.0 |
| 21 | 1000.0 | 1008.8 | +8.8 |
| 22 | 1005.6 | 1021.6 | +16.0 |
| 23 | 1016.5 | 1025.8 | +9.4 |
| 24 | 1141.1 | 1159.4 | +18.3 |
| 25 | 1164.7 | 1162.8 | -1.9 |
| 26 | 1223.6 | 1225.6 | +2.0 |
| 27 | 1259.6 | 1270.5 | +10.9 |
| 28 | 1285.2 | 1277.7 | -7.5 |
| 29 | 1368.5 | 1382.3 | +13.8 |
| 30 | 1387.1 | 1400.7 | +13.6 |
| 31 | 1393.1 | 1404.3 | +11.2 |
| 32 | 1411.0 | 1444.0 | +33.0 |
| 33 | 1453.6 | 1470.8 | +17.3 |
| 34 | 1484.8 | 1485.9 | +1.1 |
| 35 | 1495.1 | 1511.9 | +16.8 |
| 36 | 1503.8 | 1523.4 | +19.6 |
| 37 | 1513.2 | 1639.3 | +126.1 |
| 38 | 1666.8 | 1711.2 | +44.4 |
| 39 | 2973.8 | 3018.4 | +44.6 |
| 40 | 3098.1 | 3141.7 | +43.6 |
| 41 | 3156.1 | 3203.1 | +47.0 |
| 42 | 3227.2 | 3267.4 | +40.2 |
| 43 | 3228.2 | 3268.4 | +40.2 |
| 44 | 3245.9 | 3286.0 | +40.0 |
| 45 | 3246.2 | 3286.6 | +40.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 67 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 06:47:51 → 2026-10-08 07:47:31, 3580 s, peak 2.49 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest