quinoline+SH C9H7NS
B_1a05c94d86 · SMILES Sc1cnc2ccccc2c1 · InChIKey ZPKXXXUAUKOZJA-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)
48 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 | 96.4 | 112.7 | +16.3 |
| 2 | 134.0 | 192.4 | +58.4 |
| 3 | 185.8 | 213.9 | +28.1 |
| 4 | 203.0 | 229.6 | +26.6 |
| 5 | 276.2 | 290.4 | +14.2 |
| 6 | 359.1 | 363.6 | +4.5 |
| 7 | 415.1 | 425.6 | +10.5 |
| 8 | 416.6 | 429.4 | +12.8 |
| 9 | 487.2 | 497.7 | +10.5 |
| 10 | 516.1 | 527.7 | +11.6 |
| 11 | 534.0 | 538.7 | +4.7 |
| 12 | 609.4 | 614.0 | +4.6 |
| 13 | 646.6 | 655.0 | +8.5 |
| 14 | 648.7 | 661.9 | +13.2 |
| 15 | 768.5 | 779.8 | +11.3 |
| 16 | 782.5 | 792.0 | +9.4 |
| 17 | 798.9 | 816.0 | +17.1 |
| 18 | 875.6 | 884.7 | +9.1 |
| 19 | 877.7 | 899.5 | +21.9 |
| 20 | 903.0 | 925.8 | +22.8 |
| 21 | 934.4 | 963.6 | +29.2 |
| 22 | 945.9 | 966.2 | +20.3 |
| 23 | 965.6 | 982.9 | +17.3 |
| 24 | 968.1 | 996.8 | +28.6 |
| 25 | 997.0 | 1027.8 | +30.8 |
| 26 | 1046.9 | 1056.0 | +9.1 |
| 27 | 1118.0 | 1124.4 | +6.4 |
| 28 | 1157.3 | 1156.5 | -0.8 |
| 29 | 1185.5 | 1177.9 | -7.6 |
| 30 | 1236.0 | 1226.2 | -9.7 |
| 31 | 1271.4 | 1280.5 | +9.1 |
| 32 | 1293.9 | 1302.3 | +8.4 |
| 33 | 1383.5 | 1371.3 | -12.2 |
| 34 | 1406.2 | 1414.9 | +8.6 |
| 35 | 1408.8 | 1416.1 | +7.3 |
| 36 | 1465.9 | 1479.9 | +14.0 |
| 37 | 1506.0 | 1522.5 | +16.5 |
| 38 | 1545.1 | 1571.7 | +26.6 |
| 39 | 1614.3 | 1649.7 | +35.4 |
| 40 | 1643.1 | 1678.3 | +35.2 |
| 41 | 1673.3 | 1717.8 | +44.5 |
| 42 | 2693.8 | 2738.6 | +44.8 |
| 43 | 3157.7 | 3202.7 | +45.0 |
| 44 | 3178.8 | 3223.1 | +44.3 |
| 45 | 3181.5 | 3225.7 | +44.2 |
| 46 | 3193.1 | 3236.2 | +43.0 |
| 47 | 3206.6 | 3249.3 | +42.7 |
| 48 | 3220.3 | 3263.1 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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 04:33:19 → 2026-09-27 05:06:05, 1966 s, peak 3.45 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest