thiophene+NO2 C4H3NO2S
B_16e43d27e7 · SMILES O=[N+]([O-])c1cccs1 · InChIKey JIZRGGUCOQKGQD-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)
27 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 | 90.9 | 137.8 | +46.9 |
| 2 | 189.4 | 207.2 | +17.8 |
| 3 | 205.2 | 227.8 | +22.6 |
| 4 | 396.1 | 405.6 | +9.5 |
| 5 | 446.1 | 466.7 | +20.7 |
| 6 | 489.9 | 500.0 | +10.1 |
| 7 | 565.6 | 576.3 | +10.7 |
| 8 | 666.1 | 675.3 | +9.2 |
| 9 | 725.4 | 734.6 | +9.2 |
| 10 | 747.9 | 766.2 | +18.4 |
| 11 | 754.2 | 771.0 | +16.9 |
| 12 | 820.5 | 838.1 | +17.6 |
| 13 | 870.4 | 883.2 | +12.8 |
| 14 | 874.3 | 895.8 | +21.5 |
| 15 | 936.2 | 956.2 | +20.0 |
| 16 | 1058.7 | 1066.2 | +7.5 |
| 17 | 1117.3 | 1121.6 | +4.4 |
| 18 | 1156.7 | 1175.4 | +18.7 |
| 19 | 1268.0 | 1276.5 | +8.5 |
| 20 | 1394.5 | 1422.8 | +28.2 |
| 21 | 1409.1 | 1444.2 | +35.1 |
| 22 | 1463.5 | 1483.3 | +19.8 |
| 23 | 1580.5 | 1608.9 | +28.4 |
| 24 | 1624.1 | 1649.5 | +25.4 |
| 25 | 3235.4 | 3276.8 | +41.4 |
| 26 | 3266.0 | 3307.2 | +41.2 |
| 27 | 3269.0 | 3310.9 | +41.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 13 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-hel1-14, 2026-09-28 00:21:23 → 2026-09-28 00:30:07, 523 s, peak 1.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest