pyridine+CN+vinyl C8H6N2
B_01564d5064 · SMILES C=Cc1cc(C#N)ccn1 · InChIKey OJFWMPFEOAXMKP-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 | 56.0 | 48.4 | -7.5 |
| 2 | 129.3 | 148.6 | +19.3 |
| 3 | 138.1 | 153.9 | +15.8 |
| 4 | 204.9 | 207.9 | +3.0 |
| 5 | 249.5 | 266.8 | +17.3 |
| 6 | 391.2 | 410.0 | +18.8 |
| 7 | 429.8 | 443.5 | +13.7 |
| 8 | 455.7 | 459.9 | +4.2 |
| 9 | 473.2 | 477.3 | +4.0 |
| 10 | 555.4 | 568.0 | +12.6 |
| 11 | 585.7 | 596.4 | +10.7 |
| 12 | 586.4 | 598.4 | +12.0 |
| 13 | 693.7 | 707.4 | +13.7 |
| 14 | 749.5 | 756.3 | +6.8 |
| 15 | 790.7 | 802.5 | +11.8 |
| 16 | 860.2 | 873.1 | +12.8 |
| 17 | 909.8 | 924.4 | +14.6 |
| 18 | 915.9 | 926.9 | +11.0 |
| 19 | 947.9 | 980.7 | +32.8 |
| 20 | 987.6 | 1011.0 | +23.4 |
| 21 | 1006.9 | 1018.1 | +11.2 |
| 22 | 1047.4 | 1052.8 | +5.4 |
| 23 | 1070.7 | 1071.7 | +1.0 |
| 24 | 1134.4 | 1138.4 | +3.9 |
| 25 | 1188.7 | 1202.8 | +14.1 |
| 26 | 1274.2 | 1245.2 | -29.0 |
| 27 | 1301.3 | 1296.5 | -4.9 |
| 28 | 1325.0 | 1328.9 | +3.9 |
| 29 | 1342.1 | 1345.1 | +3.0 |
| 30 | 1443.4 | 1463.5 | +20.1 |
| 31 | 1475.4 | 1485.3 | +9.8 |
| 32 | 1517.5 | 1534.9 | +17.5 |
| 33 | 1597.3 | 1634.7 | +37.5 |
| 34 | 1645.0 | 1688.1 | +43.1 |
| 35 | 1714.7 | 1747.9 | +33.2 |
| 36 | 2356.0 | 2396.1 | +40.1 |
| 37 | 3172.8 | 3211.2 | +38.3 |
| 38 | 3182.5 | 3225.3 | +42.7 |
| 39 | 3193.3 | 3237.7 | +44.4 |
| 40 | 3230.7 | 3274.3 | +43.6 |
| 41 | 3232.6 | 3274.7 | +42.1 |
| 42 | 3253.3 | 3296.8 | +43.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 30 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 06:20:15 → 2026-09-25 06:43:39, 1403 s, peak 2.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest