pyridine+SH+ C5H5NS
P3c_00e041576d · SMILES Sc1ccccn1 · InChIKey WHMDPDGBKYUEMW-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)
30 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 | 137.1 | 159.0 | +21.9 |
| 2 | 281.8 | 300.4 | +18.6 |
| 3 | 354.4 | 376.1 | +21.7 |
| 4 | 426.6 | 438.4 | +11.9 |
| 5 | 435.4 | 442.2 | +6.9 |
| 6 | 464.1 | 509.4 | +45.3 |
| 7 | 607.7 | 610.5 | +2.8 |
| 8 | 684.9 | 690.5 | +5.6 |
| 9 | 746.4 | 754.6 | +8.2 |
| 10 | 786.2 | 798.4 | +12.2 |
| 11 | 867.2 | 891.9 | +24.7 |
| 12 | 916.4 | 948.5 | +32.1 |
| 13 | 982.8 | 994.4 | +11.6 |
| 14 | 998.6 | 1015.0 | +16.3 |
| 15 | 1029.2 | 1045.1 | +15.9 |
| 16 | 1032.9 | 1051.0 | +18.1 |
| 17 | 1123.1 | 1129.8 | +6.8 |
| 18 | 1152.4 | 1171.2 | +18.8 |
| 19 | 1191.6 | 1191.1 | -0.5 |
| 20 | 1315.7 | 1329.2 | +13.5 |
| 21 | 1379.8 | 1385.3 | +5.5 |
| 22 | 1447.7 | 1460.7 | +13.0 |
| 23 | 1472.8 | 1482.3 | +9.5 |
| 24 | 1555.9 | 1576.8 | +20.9 |
| 25 | 1581.1 | 1591.5 | +10.4 |
| 26 | 2666.4 | 2703.3 | +36.9 |
| 27 | 3216.3 | 3255.1 | +38.8 |
| 28 | 3223.9 | 3263.4 | +39.6 |
| 29 | 3234.5 | 3272.7 | +38.2 |
| 30 | 3243.3 | 3281.4 | +38.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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 04:24:54 → 2026-10-08 04:43:53, 1139 s, peak 1.52 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest