quinoline+SH C9H7NS
B_07d8ec57e7 · SMILES Sc1cccc2cccnc12 · InChIKey MHTSJSRDFXZFHQ-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 | 119.3 | 132.1 | +12.8 |
| 2 | 176.6 | 195.3 | +18.7 |
| 3 | 215.6 | 233.1 | +17.5 |
| 4 | 237.7 | 246.7 | +9.0 |
| 5 | 344.2 | 356.4 | +12.2 |
| 6 | 389.1 | 394.1 | +5.1 |
| 7 | 428.9 | 439.3 | +10.4 |
| 8 | 439.3 | 446.4 | +7.1 |
| 9 | 478.5 | 493.1 | +14.6 |
| 10 | 531.7 | 537.8 | +6.1 |
| 11 | 554.5 | 558.8 | +4.3 |
| 12 | 563.3 | 572.4 | +9.2 |
| 13 | 643.4 | 660.3 | +16.9 |
| 14 | 671.2 | 678.7 | +7.4 |
| 15 | 770.0 | 780.2 | +10.2 |
| 16 | 805.0 | 821.7 | +16.7 |
| 17 | 814.0 | 822.2 | +8.2 |
| 18 | 840.0 | 859.6 | +19.6 |
| 19 | 853.2 | 864.8 | +11.6 |
| 20 | 901.9 | 929.2 | +27.4 |
| 21 | 905.7 | 946.9 | +41.2 |
| 22 | 964.3 | 993.4 | +29.1 |
| 23 | 976.2 | 1005.1 | +28.9 |
| 24 | 993.9 | 1025.3 | +31.3 |
| 25 | 1010.5 | 1030.5 | +20.0 |
| 26 | 1064.8 | 1069.0 | +4.2 |
| 27 | 1102.2 | 1110.2 | +8.0 |
| 28 | 1164.4 | 1157.3 | -7.1 |
| 29 | 1186.1 | 1182.5 | -3.5 |
| 30 | 1243.0 | 1234.9 | -8.1 |
| 31 | 1249.4 | 1257.3 | +7.9 |
| 32 | 1278.0 | 1290.1 | +12.2 |
| 33 | 1359.1 | 1344.3 | -14.8 |
| 34 | 1399.8 | 1408.9 | +9.1 |
| 35 | 1426.7 | 1437.2 | +10.5 |
| 36 | 1469.6 | 1477.5 | +7.9 |
| 37 | 1501.2 | 1522.3 | +21.1 |
| 38 | 1546.8 | 1575.7 | +28.9 |
| 39 | 1613.4 | 1650.8 | +37.4 |
| 40 | 1650.8 | 1677.0 | +26.2 |
| 41 | 1661.4 | 1707.5 | +46.1 |
| 42 | 2637.1 | 2686.4 | +49.3 |
| 43 | 3168.8 | 3212.5 | +43.6 |
| 44 | 3185.0 | 3228.8 | +43.8 |
| 45 | 3187.4 | 3230.3 | +42.9 |
| 46 | 3196.2 | 3239.5 | +43.3 |
| 47 | 3209.7 | 3252.6 | +42.9 |
| 48 | 3215.2 | 3258.0 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 37 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, 2026-09-27 13:51:37 → 2026-09-27 14:27:13, 2135 s, peak 3.49 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest