pyridine+CN+OCH3 C7H6N2O
B_1dafc88130 · SMILES COc1ccnc(C#N)c1 · InChIKey PWGGPHUKKQTXAY-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)
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 | 102.4 | 118.8 | +16.4 |
| 2 | 133.2 | 153.7 | +20.5 |
| 3 | 135.9 | 154.1 | +18.2 |
| 4 | 211.7 | 209.3 | -2.3 |
| 5 | 260.5 | 273.1 | +12.6 |
| 6 | 266.9 | 277.2 | +10.3 |
| 7 | 385.4 | 407.4 | +22.0 |
| 8 | 443.5 | 449.5 | +6.0 |
| 9 | 484.0 | 489.4 | +5.4 |
| 10 | 503.2 | 516.9 | +13.7 |
| 11 | 547.3 | 557.0 | +9.6 |
| 12 | 595.0 | 608.7 | +13.8 |
| 13 | 659.4 | 677.4 | +18.0 |
| 14 | 753.1 | 761.9 | +8.8 |
| 15 | 754.7 | 768.1 | +13.4 |
| 16 | 861.0 | 878.6 | +17.6 |
| 17 | 874.8 | 888.6 | +13.8 |
| 18 | 945.9 | 958.4 | +12.5 |
| 19 | 988.1 | 1015.6 | +27.5 |
| 20 | 1007.0 | 1018.4 | +11.4 |
| 21 | 1073.6 | 1093.4 | +19.8 |
| 22 | 1117.5 | 1122.8 | +5.2 |
| 23 | 1182.6 | 1184.8 | +2.2 |
| 24 | 1198.5 | 1209.3 | +10.8 |
| 25 | 1222.1 | 1228.1 | +6.0 |
| 26 | 1314.5 | 1282.7 | -31.8 |
| 27 | 1324.9 | 1330.3 | +5.3 |
| 28 | 1359.4 | 1372.4 | +13.0 |
| 29 | 1438.4 | 1455.7 | +17.3 |
| 30 | 1499.9 | 1507.6 | +7.7 |
| 31 | 1522.8 | 1529.5 | +6.7 |
| 32 | 1528.7 | 1534.2 | +5.6 |
| 33 | 1533.1 | 1549.6 | +16.5 |
| 34 | 1614.7 | 1654.5 | +39.8 |
| 35 | 1643.9 | 1677.4 | +33.5 |
| 36 | 2358.5 | 2397.7 | +39.2 |
| 37 | 3041.6 | 3076.4 | +34.8 |
| 38 | 3107.8 | 3154.4 | +46.6 |
| 39 | 3175.0 | 3217.4 | +42.5 |
| 40 | 3188.4 | 3231.0 | +42.6 |
| 41 | 3230.4 | 3272.8 | +42.4 |
| 42 | 3247.6 | 3291.7 | +44.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 15 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-hel1-14, 2026-09-28 08:56:30 → 2026-09-28 09:17:41, 1270 s, peak 2.67 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest