pyridine+CH3+NH2 C6H8N2
B_08267d7c1c · SMILES Cc1cccc(N)n1 · InChIKey QUXLCYFNVNNRBE-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)
42 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 | -76.0 | 98.5 | +174.6 |
| 2 | 188.6 | 203.5 | +14.9 |
| 3 | 225.5 | 239.4 | +13.9 |
| 4 | 296.8 | 307.1 | +10.3 |
| 5 | 375.6 | 404.8 | +29.3 |
| 6 | 445.8 | 455.6 | +9.8 |
| 7 | 447.5 | 458.6 | +11.2 |
| 8 | 546.5 | 553.0 | +6.4 |
| 9 | 556.0 | 566.7 | +10.6 |
| 10 | 580.5 | 592.5 | +12.0 |
| 11 | 634.7 | 652.3 | +17.6 |
| 12 | 742.4 | 750.0 | +7.6 |
| 13 | 752.7 | 762.0 | +9.4 |
| 14 | 794.9 | 815.8 | +20.9 |
| 15 | 864.3 | 884.5 | +20.2 |
| 16 | 958.3 | 969.0 | +10.7 |
| 17 | 983.2 | 1009.5 | +26.3 |
| 18 | 1001.6 | 1012.6 | +11.0 |
| 19 | 1025.3 | 1036.7 | +11.3 |
| 20 | 1068.6 | 1082.5 | +13.9 |
| 21 | 1108.5 | 1114.8 | +6.3 |
| 22 | 1137.4 | 1143.7 | +6.3 |
| 23 | 1196.5 | 1197.0 | +0.5 |
| 24 | 1275.5 | 1281.4 | +5.8 |
| 25 | 1338.8 | 1310.3 | -28.5 |
| 26 | 1364.7 | 1377.8 | +13.2 |
| 27 | 1430.5 | 1445.3 | +14.7 |
| 28 | 1482.7 | 1499.8 | +17.1 |
| 29 | 1510.1 | 1524.3 | +14.2 |
| 30 | 1516.0 | 1528.5 | +12.5 |
| 31 | 1525.5 | 1539.3 | +13.8 |
| 32 | 1641.4 | 1672.8 | +31.4 |
| 33 | 1646.5 | 1679.5 | +33.0 |
| 34 | 1674.6 | 1701.1 | +26.5 |
| 35 | 3047.5 | 3082.9 | +35.5 |
| 36 | 3098.5 | 3148.5 | +50.0 |
| 37 | 3155.3 | 3201.4 | +46.2 |
| 38 | 3182.4 | 3226.3 | +43.9 |
| 39 | 3197.3 | 3241.8 | +44.5 |
| 40 | 3208.3 | 3252.0 | +43.7 |
| 41 | 3561.7 | 3609.8 | +48.1 |
| 42 | 3672.6 | 3721.5 | +49.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 133 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 03:02:10 → 2026-09-26 03:16:30, 859 s, peak 2.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest