thiazole+OCH3 C4H5NOS
B_0c2d4078dc · SMILES COc1nccs1 · InChIKey MJJRDTKNLLMJDJ-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)
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 | 82.1 | 110.1 | +28.0 |
| 2 | 190.2 | 168.1 | -22.1 |
| 3 | 232.2 | 244.2 | +12.1 |
| 4 | 277.4 | 288.8 | +11.4 |
| 5 | 460.0 | 467.4 | +7.5 |
| 6 | 518.6 | 542.8 | +24.2 |
| 7 | 566.4 | 575.2 | +8.8 |
| 8 | 591.2 | 623.8 | +32.6 |
| 9 | 657.6 | 670.7 | +13.1 |
| 10 | 705.5 | 734.9 | +29.4 |
| 11 | 747.1 | 760.3 | +13.2 |
| 12 | 874.8 | 890.0 | +15.1 |
| 13 | 892.6 | 938.7 | +46.0 |
| 14 | 1062.7 | 1083.3 | +20.6 |
| 15 | 1096.3 | 1112.3 | +16.1 |
| 16 | 1169.3 | 1185.0 | +15.8 |
| 17 | 1184.0 | 1186.1 | +2.1 |
| 18 | 1228.0 | 1239.3 | +11.3 |
| 19 | 1304.7 | 1322.9 | +18.2 |
| 20 | 1352.0 | 1376.0 | +24.1 |
| 21 | 1487.0 | 1493.8 | +6.8 |
| 22 | 1519.0 | 1522.2 | +3.3 |
| 23 | 1527.5 | 1533.1 | +5.6 |
| 24 | 1544.0 | 1571.5 | +27.5 |
| 25 | 1608.4 | 1633.6 | +25.3 |
| 26 | 3038.5 | 3073.8 | +35.3 |
| 27 | 3103.1 | 3150.7 | +47.7 |
| 28 | 3175.2 | 3217.8 | +42.6 |
| 29 | 3233.3 | 3275.3 | +42.0 |
| 30 | 3283.0 | 3325.7 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 31 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, 2026-09-26 09:40:57 → 2026-09-26 09:48:14, 437 s, peak 1.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest