benzene+OH+NO2 C6H5NO3
B_186fd72d6b · SMILES O=[N+]([O-])c1cccc(O)c1 · InChIKey RTZZCYNQPHTPPL-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)
39 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 | 58.9 | 120.4 | +61.5 |
| 2 | 167.4 | 188.8 | +21.4 |
| 3 | 220.9 | 238.5 | +17.6 |
| 4 | 238.8 | 250.3 | +11.5 |
| 5 | 377.9 | 390.3 | +12.4 |
| 6 | 381.7 | 434.7 | +53.0 |
| 7 | 422.5 | 438.1 | +15.6 |
| 8 | 443.0 | 459.9 | +16.9 |
| 9 | 517.3 | 523.8 | +6.5 |
| 10 | 553.2 | 570.8 | +17.6 |
| 11 | 565.0 | 572.5 | +7.5 |
| 12 | 680.5 | 696.5 | +16.1 |
| 13 | 689.1 | 696.7 | +7.6 |
| 14 | 751.2 | 771.0 | +19.8 |
| 15 | 814.0 | 834.8 | +20.8 |
| 16 | 825.9 | 839.5 | +13.6 |
| 17 | 878.5 | 906.2 | +27.7 |
| 18 | 926.7 | 948.3 | +21.6 |
| 19 | 954.0 | 969.0 | +15.1 |
| 20 | 986.5 | 1019.5 | +33.0 |
| 21 | 1017.0 | 1024.1 | +7.1 |
| 22 | 1105.2 | 1113.8 | +8.6 |
| 23 | 1115.2 | 1133.1 | +17.8 |
| 24 | 1191.8 | 1191.1 | -0.6 |
| 25 | 1211.8 | 1230.6 | +18.8 |
| 26 | 1298.9 | 1312.0 | +13.1 |
| 27 | 1354.6 | 1353.7 | -0.9 |
| 28 | 1396.3 | 1375.4 | -20.9 |
| 29 | 1397.7 | 1443.8 | +46.1 |
| 30 | 1503.7 | 1522.1 | +18.3 |
| 31 | 1541.6 | 1559.8 | +18.2 |
| 32 | 1632.4 | 1657.7 | +25.2 |
| 33 | 1648.2 | 1685.3 | +37.2 |
| 34 | 1686.3 | 1720.6 | +34.3 |
| 35 | 3206.8 | 3248.8 | +42.0 |
| 36 | 3225.0 | 3267.1 | +42.1 |
| 37 | 3229.0 | 3272.6 | +43.6 |
| 38 | 3260.5 | 3302.4 | +42.0 |
| 39 | 3749.1 | 3787.5 | +38.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-27 00:49:13 → 2026-09-27 01:08:30, 1156 s, peak 2.59 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest