pyridine+NH2+CN C6H5N3
B_158b1b764e · SMILES N#Cc1cccnc1N · InChIKey YYXDQRRDNPRJFL-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)
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 | 123.8 | 144.6 | +20.8 |
| 2 | 143.1 | 165.1 | +22.0 |
| 3 | 221.0 | 237.3 | +16.2 |
| 4 | 305.9 | 330.1 | +24.3 |
| 5 | 391.6 | 403.8 | +12.2 |
| 6 | 404.2 | 420.6 | +16.4 |
| 7 | 476.8 | 484.5 | +7.7 |
| 8 | 477.3 | 494.1 | +16.8 |
| 9 | 535.3 | 550.2 | +14.9 |
| 10 | 576.3 | 586.6 | +10.3 |
| 11 | 592.7 | 607.9 | +15.2 |
| 12 | 603.5 | 614.2 | +10.8 |
| 13 | 741.7 | 749.9 | +8.2 |
| 14 | 775.5 | 792.9 | +17.5 |
| 15 | 803.3 | 816.9 | +13.6 |
| 16 | 900.9 | 907.3 | +6.5 |
| 17 | 973.6 | 997.4 | +23.7 |
| 18 | 982.1 | 1015.9 | +33.8 |
| 19 | 1032.8 | 1047.0 | +14.3 |
| 20 | 1105.8 | 1115.9 | +10.1 |
| 21 | 1157.7 | 1163.3 | +5.6 |
| 22 | 1220.9 | 1232.7 | +11.8 |
| 23 | 1302.1 | 1279.2 | -22.9 |
| 24 | 1339.5 | 1331.3 | -8.2 |
| 25 | 1376.7 | 1385.6 | +8.9 |
| 26 | 1501.8 | 1518.8 | +17.0 |
| 27 | 1510.5 | 1526.8 | +16.3 |
| 28 | 1610.9 | 1646.9 | +36.0 |
| 29 | 1644.6 | 1674.0 | +29.4 |
| 30 | 1676.3 | 1702.3 | +26.0 |
| 31 | 2329.8 | 2369.5 | +39.8 |
| 32 | 3175.5 | 3218.8 | +43.3 |
| 33 | 3212.3 | 3254.2 | +41.9 |
| 34 | 3231.2 | 3273.2 | +42.0 |
| 35 | 3595.5 | 3639.8 | +44.4 |
| 36 | 3715.3 | 3761.4 | +46.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-27 23:06:13 → 2026-09-27 23:19:19, 785 s, peak 2.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest