pyridine+CH3+Cl C6H6ClN
B_074560b50f · SMILES Cc1ccc(Cl)cn1 · InChIKey DEMKNLXJQNYAFY-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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)
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 | -50.3 | 4.2 | +54.5 |
| 2 | 114.8 | 132.1 | +17.3 |
| 3 | 247.9 | 256.9 | +9.1 |
| 4 | 309.5 | 325.2 | +15.7 |
| 5 | 373.1 | 378.8 | +5.7 |
| 6 | 397.6 | 403.8 | +6.2 |
| 7 | 424.2 | 436.9 | +12.7 |
| 8 | 494.5 | 509.4 | +15.0 |
| 9 | 645.7 | 651.6 | +5.9 |
| 10 | 652.0 | 661.0 | +9.0 |
| 11 | 735.8 | 752.8 | +17.0 |
| 12 | 832.7 | 843.9 | +11.2 |
| 13 | 840.5 | 860.1 | +19.7 |
| 14 | 938.4 | 957.6 | +19.2 |
| 15 | 977.8 | 1005.6 | +27.8 |
| 16 | 1009.3 | 1015.0 | +5.7 |
| 17 | 1027.7 | 1039.8 | +12.0 |
| 18 | 1073.0 | 1080.2 | +7.2 |
| 19 | 1130.9 | 1148.8 | +17.9 |
| 20 | 1163.7 | 1161.3 | -2.3 |
| 21 | 1262.9 | 1257.0 | -6.0 |
| 22 | 1300.1 | 1278.3 | -21.8 |
| 23 | 1330.8 | 1331.7 | +0.9 |
| 24 | 1412.3 | 1427.9 | +15.5 |
| 25 | 1434.5 | 1445.9 | +11.5 |
| 26 | 1503.6 | 1512.3 | +8.7 |
| 27 | 1516.0 | 1523.3 | +7.3 |
| 28 | 1524.8 | 1540.4 | +15.7 |
| 29 | 1615.5 | 1651.8 | +36.4 |
| 30 | 1636.4 | 1678.9 | +42.5 |
| 31 | 3049.6 | 3084.7 | +35.1 |
| 32 | 3100.9 | 3150.5 | +49.6 |
| 33 | 3160.4 | 3206.2 | +45.8 |
| 34 | 3192.0 | 3235.5 | +43.5 |
| 35 | 3195.8 | 3239.7 | +43.9 |
| 36 | 3222.8 | 3265.1 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 39 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 01:40:34 → 2026-09-26 01:52:51, 737 s, peak 2.15 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest