pyridine+Cl+CN C6H3ClN2
B_077b344788 · SMILES N#Cc1cccnc1Cl · InChIKey JAUPUQRPBNDMDT-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)
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 | 113.7 | 136.2 | +22.5 |
| 2 | 137.5 | 154.2 | +16.7 |
| 3 | 203.5 | 226.4 | +22.9 |
| 4 | 304.3 | 320.6 | +16.2 |
| 5 | 397.5 | 409.2 | +11.7 |
| 6 | 402.7 | 417.0 | +14.3 |
| 7 | 487.2 | 504.2 | +17.0 |
| 8 | 515.0 | 520.5 | +5.5 |
| 9 | 580.0 | 597.3 | +17.3 |
| 10 | 588.6 | 602.9 | +14.3 |
| 11 | 681.4 | 688.8 | +7.4 |
| 12 | 755.0 | 778.0 | +23.0 |
| 13 | 815.8 | 825.2 | +9.4 |
| 14 | 822.5 | 838.2 | +15.7 |
| 15 | 973.6 | 1000.5 | +26.9 |
| 16 | 997.2 | 1028.2 | +30.9 |
| 17 | 1085.4 | 1097.1 | +11.7 |
| 18 | 1093.5 | 1107.5 | +14.0 |
| 19 | 1162.9 | 1167.3 | +4.5 |
| 20 | 1234.2 | 1240.2 | +6.0 |
| 21 | 1288.6 | 1270.1 | -18.6 |
| 22 | 1313.7 | 1312.2 | -1.5 |
| 23 | 1445.9 | 1467.6 | +21.7 |
| 24 | 1489.4 | 1506.0 | +16.6 |
| 25 | 1604.2 | 1640.2 | +36.0 |
| 26 | 1636.4 | 1679.3 | +42.9 |
| 27 | 2355.3 | 2396.3 | +40.9 |
| 28 | 3196.2 | 3238.4 | +42.2 |
| 29 | 3219.2 | 3260.5 | +41.3 |
| 30 | 3232.9 | 3274.4 | +41.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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-hel1-21, 2026-09-25 16:28:08 → 2026-09-25 16:39:33, 684 s, peak 2.11 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest