pyridine+vinyl+ethynyl C9H7N
B_0ee42ff100 · SMILES C#Cc1cccnc1C=C · InChIKey KAAWBMYTBAUEHY-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)
45 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 | 98.9 | 98.4 | -0.5 |
| 2 | 121.5 | 128.8 | +7.3 |
| 3 | 144.1 | 159.5 | +15.4 |
| 4 | 220.7 | 219.8 | -0.9 |
| 5 | 234.1 | 245.7 | +11.5 |
| 6 | 382.5 | 395.8 | +13.3 |
| 7 | 423.6 | 433.6 | +10.0 |
| 8 | 461.7 | 468.4 | +6.7 |
| 9 | 474.6 | 482.3 | +7.7 |
| 10 | 555.9 | 591.0 | +35.1 |
| 11 | 583.0 | 593.5 | +10.5 |
| 12 | 592.0 | 610.3 | +18.3 |
| 13 | 605.5 | 628.2 | +22.7 |
| 14 | 636.2 | 664.0 | +27.8 |
| 15 | 656.7 | 681.7 | +25.0 |
| 16 | 736.8 | 744.9 | +8.1 |
| 17 | 812.6 | 830.4 | +17.8 |
| 18 | 831.5 | 852.7 | +21.1 |
| 19 | 855.9 | 863.8 | +7.9 |
| 20 | 965.3 | 987.9 | +22.6 |
| 21 | 969.3 | 997.5 | +28.3 |
| 22 | 985.6 | 1017.1 | +31.5 |
| 23 | 1040.1 | 1043.3 | +3.2 |
| 24 | 1048.5 | 1051.2 | +2.7 |
| 25 | 1103.1 | 1111.5 | +8.3 |
| 26 | 1120.4 | 1131.0 | +10.6 |
| 27 | 1198.3 | 1199.1 | +0.8 |
| 28 | 1250.7 | 1248.7 | -1.9 |
| 29 | 1294.6 | 1273.9 | -20.7 |
| 30 | 1328.6 | 1339.0 | +10.4 |
| 31 | 1349.5 | 1350.7 | +1.2 |
| 32 | 1443.7 | 1449.7 | +6.0 |
| 33 | 1478.0 | 1498.3 | +20.3 |
| 34 | 1494.8 | 1513.6 | +18.8 |
| 35 | 1598.8 | 1634.5 | +35.6 |
| 36 | 1635.2 | 1678.5 | +43.3 |
| 37 | 1708.4 | 1740.9 | +32.5 |
| 38 | 2214.2 | 2251.1 | +36.9 |
| 39 | 3169.5 | 3213.1 | +43.5 |
| 40 | 3176.6 | 3214.5 | +38.0 |
| 41 | 3201.7 | 3246.4 | +44.7 |
| 42 | 3205.0 | 3247.8 | +42.8 |
| 43 | 3221.6 | 3264.0 | +42.4 |
| 44 | 3266.3 | 3310.3 | +44.0 |
| 45 | 3493.2 | 3527.9 | +34.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 21 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 18:27:20 → 2026-09-26 18:48:11, 1251 s, peak 2.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest