pyridine+CN+CN C7H3N3
B_1d31fb1459 · SMILES N#Cc1cncc(C#N)c1 · InChIKey UHPIOPMELXIDLL-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)
33 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 | 114.0 | 136.0 | +22.0 |
| 2 | 124.2 | 148.6 | +24.4 |
| 3 | 163.4 | 193.6 | +30.2 |
| 4 | 189.6 | 219.3 | +29.7 |
| 5 | 353.3 | 382.8 | +29.5 |
| 6 | 398.0 | 415.4 | +17.4 |
| 7 | 458.6 | 463.3 | +4.7 |
| 8 | 486.5 | 491.4 | +4.9 |
| 9 | 519.5 | 540.7 | +21.2 |
| 10 | 535.8 | 551.4 | +15.6 |
| 11 | 593.3 | 608.6 | +15.4 |
| 12 | 632.1 | 647.3 | +15.3 |
| 13 | 700.1 | 707.8 | +7.7 |
| 14 | 713.2 | 726.5 | +13.3 |
| 15 | 927.8 | 956.1 | +28.4 |
| 16 | 947.5 | 959.4 | +11.9 |
| 17 | 960.0 | 983.6 | +23.6 |
| 18 | 982.5 | 1016.6 | +34.0 |
| 19 | 1039.8 | 1048.4 | +8.6 |
| 20 | 1184.3 | 1196.5 | +12.2 |
| 21 | 1195.9 | 1210.7 | +14.8 |
| 22 | 1286.6 | 1236.0 | -50.5 |
| 23 | 1287.2 | 1308.8 | +21.6 |
| 24 | 1365.0 | 1366.2 | +1.2 |
| 25 | 1469.1 | 1486.2 | +17.1 |
| 26 | 1469.5 | 1488.8 | +19.3 |
| 27 | 1601.9 | 1640.8 | +38.8 |
| 28 | 1646.0 | 1689.9 | +43.9 |
| 29 | 2356.8 | 2396.7 | +39.9 |
| 30 | 2357.7 | 2397.5 | +39.8 |
| 31 | 3201.9 | 3243.8 | +41.9 |
| 32 | 3204.9 | 3246.6 | +41.7 |
| 33 | 3235.2 | 3275.7 | +40.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-27 08:06:07 → 2026-09-27 08:19:29, 801 s, peak 2.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest