pyridine+NO2+SH C5H4N2O2S
B_130dd9a6c6 · SMILES O=[N+]([O-])c1ccc(S)nc1 · InChIKey BHQUBONFIYNJDA-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)
36 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 | 63.8 | 102.3 | +38.5 |
| 2 | 86.7 | 122.4 | +35.7 |
| 3 | 189.6 | 208.7 | +19.1 |
| 4 | 266.1 | 288.8 | +22.8 |
| 5 | 294.6 | 320.8 | +26.1 |
| 6 | 311.1 | 341.1 | +29.9 |
| 7 | 327.8 | 343.6 | +15.8 |
| 8 | 422.8 | 434.4 | +11.6 |
| 9 | 484.6 | 499.0 | +14.4 |
| 10 | 530.2 | 540.5 | +10.3 |
| 11 | 535.6 | 546.3 | +10.7 |
| 12 | 639.4 | 645.5 | +6.1 |
| 13 | 726.8 | 750.3 | +23.5 |
| 14 | 761.5 | 774.8 | +13.3 |
| 15 | 763.0 | 783.6 | +20.6 |
| 16 | 856.5 | 876.7 | +20.2 |
| 17 | 867.9 | 884.6 | +16.7 |
| 18 | 922.1 | 959.9 | +37.8 |
| 19 | 974.5 | 990.1 | +15.6 |
| 20 | 1004.6 | 1032.9 | +28.3 |
| 21 | 1030.8 | 1041.1 | +10.3 |
| 22 | 1129.9 | 1145.5 | +15.6 |
| 23 | 1164.2 | 1181.9 | +17.6 |
| 24 | 1178.3 | 1190.5 | +12.2 |
| 25 | 1311.0 | 1282.2 | -28.8 |
| 26 | 1328.5 | 1317.6 | -10.9 |
| 27 | 1394.9 | 1431.3 | +36.4 |
| 28 | 1418.2 | 1446.5 | +28.3 |
| 29 | 1497.0 | 1516.1 | +19.2 |
| 30 | 1598.0 | 1627.3 | +29.4 |
| 31 | 1633.4 | 1672.9 | +39.5 |
| 32 | 1659.2 | 1690.0 | +30.8 |
| 33 | 2705.2 | 2748.4 | +43.1 |
| 34 | 3218.6 | 3261.7 | +43.0 |
| 35 | 3232.1 | 3274.7 | +42.5 |
| 36 | 3250.8 | 3292.8 | +42.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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-hel1-21, 2026-09-26 13:11:47 → 2026-09-26 13:30:49, 1141 s, peak 2.58 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest