benzene+OCH3+NO2 C7H7NO3
B_049751d07c · SMILES COc1ccccc1[N+](=O)[O-] · InChIKey CFBYEGUGFPZCNF-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)
48 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 | 48.4 | 115.1 | +66.8 |
| 2 | 95.0 | 120.0 | +25.0 |
| 3 | 126.0 | 148.4 | +22.3 |
| 4 | 201.9 | 211.5 | +9.7 |
| 5 | 231.5 | 251.6 | +20.2 |
| 6 | 282.4 | 296.2 | +13.8 |
| 7 | 290.2 | 302.0 | +11.8 |
| 8 | 378.9 | 385.0 | +6.0 |
| 9 | 400.3 | 412.3 | +12.0 |
| 10 | 451.9 | 463.4 | +11.5 |
| 11 | 534.4 | 546.6 | +12.2 |
| 12 | 567.5 | 575.8 | +8.3 |
| 13 | 603.4 | 612.3 | +8.9 |
| 14 | 677.7 | 686.8 | +9.2 |
| 15 | 704.7 | 723.7 | +19.0 |
| 16 | 760.0 | 777.0 | +17.0 |
| 17 | 789.3 | 809.8 | +20.5 |
| 18 | 809.2 | 819.5 | +10.3 |
| 19 | 865.6 | 881.9 | +16.3 |
| 20 | 867.5 | 882.9 | +15.4 |
| 21 | 961.8 | 988.2 | +26.4 |
| 22 | 985.7 | 1018.8 | +33.1 |
| 23 | 1062.1 | 1080.7 | +18.6 |
| 24 | 1079.7 | 1089.3 | +9.6 |
| 25 | 1115.9 | 1132.5 | +16.6 |
| 26 | 1179.1 | 1187.4 | +8.3 |
| 27 | 1181.8 | 1189.4 | +7.6 |
| 28 | 1199.1 | 1198.0 | -1.2 |
| 29 | 1219.4 | 1221.5 | +2.1 |
| 30 | 1297.7 | 1298.8 | +1.1 |
| 31 | 1325.8 | 1328.0 | +2.3 |
| 32 | 1361.3 | 1344.5 | -16.8 |
| 33 | 1399.9 | 1442.1 | +42.2 |
| 34 | 1488.0 | 1496.3 | +8.3 |
| 35 | 1503.7 | 1515.2 | +11.5 |
| 36 | 1523.9 | 1532.8 | +8.9 |
| 37 | 1529.3 | 1538.1 | +8.8 |
| 38 | 1542.8 | 1557.4 | +14.6 |
| 39 | 1620.9 | 1647.9 | +26.9 |
| 40 | 1638.0 | 1672.0 | +34.0 |
| 41 | 1674.4 | 1709.1 | +34.7 |
| 42 | 3036.4 | 3072.0 | +35.6 |
| 43 | 3101.0 | 3148.3 | +47.3 |
| 44 | 3173.1 | 3215.5 | +42.4 |
| 45 | 3197.1 | 3239.8 | +42.7 |
| 46 | 3218.6 | 3260.6 | +42.0 |
| 47 | 3238.0 | 3282.4 | +44.5 |
| 48 | 3247.1 | 3290.1 | +43.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 17:09:12 → 2026-09-25 17:38:10, 1738 s, peak 3.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest