isoquinoline+SH C9H7NS
B_00b4b3d757 · SMILES Sc1cc2ccccc2cn1 · InChIKey WRIZFUVYABPOLN-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 | 91.8 | 109.8 | +17.9 |
| 2 | 178.6 | 194.5 | +15.9 |
| 3 | 207.4 | 218.3 | +10.9 |
| 4 | 217.3 | 276.2 | +58.9 |
| 5 | 272.1 | 311.4 | +39.3 |
| 6 | 357.5 | 363.3 | +5.8 |
| 7 | 407.3 | 416.0 | +8.7 |
| 8 | 414.6 | 429.8 | +15.2 |
| 9 | 479.6 | 491.2 | +11.6 |
| 10 | 520.6 | 525.7 | +5.1 |
| 11 | 525.9 | 538.7 | +12.8 |
| 12 | 605.6 | 611.2 | +5.6 |
| 13 | 679.9 | 685.9 | +6.1 |
| 14 | 681.9 | 702.5 | +20.5 |
| 15 | 765.3 | 777.4 | +12.2 |
| 16 | 789.7 | 805.3 | +15.5 |
| 17 | 796.7 | 805.9 | +9.2 |
| 18 | 858.3 | 871.2 | +12.9 |
| 19 | 866.7 | 887.0 | +20.3 |
| 20 | 893.7 | 916.4 | +22.7 |
| 21 | 930.9 | 958.2 | +27.3 |
| 22 | 946.6 | 968.5 | +21.9 |
| 23 | 957.0 | 972.9 | +15.9 |
| 24 | 968.2 | 1000.3 | +32.1 |
| 25 | 997.0 | 1027.4 | +30.4 |
| 26 | 1046.7 | 1055.4 | +8.7 |
| 27 | 1101.8 | 1121.0 | +19.2 |
| 28 | 1171.3 | 1155.3 | -16.1 |
| 29 | 1185.7 | 1179.5 | -6.2 |
| 30 | 1235.1 | 1225.8 | -9.3 |
| 31 | 1286.4 | 1293.2 | +6.8 |
| 32 | 1306.0 | 1315.2 | +9.2 |
| 33 | 1364.2 | 1373.7 | +9.5 |
| 34 | 1384.3 | 1376.3 | -8.1 |
| 35 | 1426.3 | 1431.3 | +5.0 |
| 36 | 1477.0 | 1493.9 | +16.9 |
| 37 | 1480.2 | 1496.7 | +16.5 |
| 38 | 1544.3 | 1569.7 | +25.5 |
| 39 | 1621.1 | 1654.0 | +33.0 |
| 40 | 1631.1 | 1663.0 | +31.9 |
| 41 | 1681.4 | 1727.8 | +46.5 |
| 42 | 2705.4 | 2749.6 | +44.2 |
| 43 | 3154.3 | 3198.8 | +44.5 |
| 44 | 3182.4 | 3225.6 | +43.1 |
| 45 | 3187.1 | 3230.4 | +43.3 |
| 46 | 3197.4 | 3242.0 | +44.6 |
| 47 | 3200.2 | 3243.0 | +42.8 |
| 48 | 3212.2 | 3254.7 | +42.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-25 10:06:20 → 2026-09-25 10:36:57, 1836 s, peak 3.36 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest