benzene+OCH3+NO2+ C7H7NO3
P3c_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 | 40.9 | 106.3 | +65.4 |
| 2 | 98.5 | 117.0 | +18.5 |
| 3 | 126.6 | 145.9 | +19.3 |
| 4 | 148.4 | 168.6 | +20.2 |
| 5 | 169.3 | 188.5 | +19.2 |
| 6 | 230.7 | 249.6 | +19.0 |
| 7 | 255.8 | 263.2 | +7.5 |
| 8 | 335.2 | 353.2 | +18.0 |
| 9 | 348.5 | 359.8 | +11.2 |
| 10 | 445.6 | 454.8 | +9.1 |
| 11 | 458.3 | 465.6 | +7.3 |
| 12 | 528.8 | 547.8 | +19.0 |
| 13 | 573.6 | 576.0 | +2.4 |
| 14 | 637.4 | 649.3 | +11.9 |
| 15 | 693.7 | 703.7 | +10.0 |
| 16 | 746.0 | 772.2 | +26.2 |
| 17 | 787.2 | 798.3 | +11.1 |
| 18 | 789.7 | 805.5 | +15.8 |
| 19 | 839.4 | 864.2 | +24.8 |
| 20 | 882.0 | 895.6 | +13.6 |
| 21 | 975.2 | 995.9 | +20.7 |
| 22 | 979.9 | 998.6 | +18.7 |
| 23 | 1014.2 | 1029.6 | +15.3 |
| 24 | 1024.1 | 1033.9 | +9.8 |
| 25 | 1111.3 | 1131.3 | +20.0 |
| 26 | 1153.8 | 1162.5 | +8.7 |
| 27 | 1165.0 | 1163.9 | -1.1 |
| 28 | 1194.0 | 1197.5 | +3.4 |
| 29 | 1208.4 | 1212.1 | +3.7 |
| 30 | 1290.7 | 1300.7 | +10.0 |
| 31 | 1386.2 | 1388.9 | +2.7 |
| 32 | 1394.5 | 1401.7 | +7.2 |
| 33 | 1403.1 | 1438.2 | +35.1 |
| 34 | 1455.6 | 1472.3 | +16.7 |
| 35 | 1466.1 | 1480.1 | +14.1 |
| 36 | 1498.2 | 1507.1 | +8.9 |
| 37 | 1514.5 | 1523.5 | +9.0 |
| 38 | 1535.3 | 1553.7 | +18.4 |
| 39 | 1547.8 | 1566.4 | +18.6 |
| 40 | 1630.8 | 1662.5 | +31.7 |
| 41 | 1640.3 | 1698.7 | +58.5 |
| 42 | 3088.2 | 3120.4 | +32.2 |
| 43 | 3182.3 | 3226.3 | +44.0 |
| 44 | 3228.6 | 3266.9 | +38.3 |
| 45 | 3230.2 | 3270.2 | +40.0 |
| 46 | 3236.0 | 3274.8 | +38.8 |
| 47 | 3242.6 | 3281.7 | +39.0 |
| 48 | 3250.4 | 3291.3 | +40.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 9 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 07:47:31 → 2026-10-08 09:04:43, 4631 s, peak 2.86 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest