benzene+CN+SH C7H5NS
B_19a3f44ae4 · SMILES N#Cc1ccc(S)cc1 · InChIKey MVPUXVBBHWUOFS-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 | 87.6 | 102.7 | +15.1 |
| 2 | 141.7 | 163.7 | +22.0 |
| 3 | 152.0 | 243.7 | +91.7 |
| 4 | 235.8 | 263.8 | +28.0 |
| 5 | 283.0 | 296.1 | +13.1 |
| 6 | 350.6 | 354.2 | +3.7 |
| 7 | 409.5 | 420.6 | +11.1 |
| 8 | 450.4 | 469.1 | +18.6 |
| 9 | 557.8 | 573.8 | +16.1 |
| 10 | 561.8 | 576.0 | +14.3 |
| 11 | 587.8 | 596.5 | +8.7 |
| 12 | 657.0 | 662.7 | +5.7 |
| 13 | 721.8 | 742.0 | +20.1 |
| 14 | 796.8 | 807.4 | +10.7 |
| 15 | 831.7 | 850.0 | +18.2 |
| 16 | 843.4 | 862.5 | +19.1 |
| 17 | 946.1 | 970.5 | +24.4 |
| 18 | 962.2 | 990.2 | +28.0 |
| 19 | 971.8 | 1000.2 | +28.4 |
| 20 | 1035.5 | 1041.7 | +6.2 |
| 21 | 1120.2 | 1141.4 | +21.2 |
| 22 | 1152.9 | 1154.1 | +1.1 |
| 23 | 1215.9 | 1218.7 | +2.8 |
| 24 | 1240.5 | 1255.9 | +15.4 |
| 25 | 1331.2 | 1288.0 | -43.2 |
| 26 | 1346.1 | 1345.1 | -1.0 |
| 27 | 1453.7 | 1465.2 | +11.5 |
| 28 | 1539.8 | 1555.2 | +15.4 |
| 29 | 1602.6 | 1636.1 | +33.5 |
| 30 | 1655.1 | 1695.7 | +40.6 |
| 31 | 2346.0 | 2386.1 | +40.1 |
| 32 | 2697.3 | 2741.3 | +43.9 |
| 33 | 3198.7 | 3241.7 | +43.0 |
| 34 | 3201.2 | 3243.9 | +42.7 |
| 35 | 3221.1 | 3262.9 | +41.8 |
| 36 | 3222.6 | 3264.5 | +41.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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-hel1-16, 2026-09-28 02:30:30 → 2026-09-28 02:45:35, 905 s, peak 2.27 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest