pyridine+CH3+CONH2 C7H8N2O
B_198f7b8fdf · SMILES Cc1cnccc1C(N)=O · InChIKey QMDMUIQZTHZWGH-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)
48 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 | 61.1 | 91.7 | +30.6 |
| 2 | 127.9 | 115.7 | -12.1 |
| 3 | 147.5 | 143.3 | -4.2 |
| 4 | 215.9 | 222.4 | +6.5 |
| 5 | 222.2 | 231.4 | +9.2 |
| 6 | 333.4 | 337.3 | +3.9 |
| 7 | 380.0 | 387.1 | +7.1 |
| 8 | 392.8 | 419.4 | +26.6 |
| 9 | 414.4 | 424.7 | +10.3 |
| 10 | 464.1 | 473.0 | +8.9 |
| 11 | 529.9 | 541.4 | +11.5 |
| 12 | 579.0 | 594.1 | +15.1 |
| 13 | 596.8 | 605.4 | +8.6 |
| 14 | 634.0 | 643.6 | +9.6 |
| 15 | 730.9 | 744.2 | +13.3 |
| 16 | 742.4 | 752.5 | +10.2 |
| 17 | 796.9 | 811.7 | +14.8 |
| 18 | 838.1 | 848.3 | +10.2 |
| 19 | 866.4 | 879.6 | +13.2 |
| 20 | 948.8 | 957.5 | +8.6 |
| 21 | 983.8 | 1009.3 | +25.5 |
| 22 | 1034.0 | 1036.0 | +2.0 |
| 23 | 1075.9 | 1081.2 | +5.3 |
| 24 | 1089.6 | 1101.7 | +12.1 |
| 25 | 1109.4 | 1121.3 | +11.9 |
| 26 | 1138.0 | 1150.0 | +12.0 |
| 27 | 1231.4 | 1228.8 | -2.6 |
| 28 | 1236.2 | 1244.3 | +8.1 |
| 29 | 1298.6 | 1267.6 | -31.0 |
| 30 | 1340.1 | 1346.2 | +6.1 |
| 31 | 1371.3 | 1398.8 | +27.5 |
| 32 | 1446.1 | 1457.3 | +11.3 |
| 33 | 1451.9 | 1459.6 | +7.7 |
| 34 | 1506.9 | 1509.5 | +2.6 |
| 35 | 1514.1 | 1520.8 | +6.7 |
| 36 | 1535.4 | 1553.6 | +18.2 |
| 37 | 1606.4 | 1644.3 | +37.9 |
| 38 | 1640.3 | 1660.3 | +19.9 |
| 39 | 1644.6 | 1684.1 | +39.5 |
| 40 | 1787.8 | 1820.3 | +32.5 |
| 41 | 3063.4 | 3098.3 | +34.9 |
| 42 | 3127.8 | 3176.6 | +48.8 |
| 43 | 3138.9 | 3187.4 | +48.6 |
| 44 | 3163.3 | 3207.6 | +44.3 |
| 45 | 3175.5 | 3219.1 | +43.6 |
| 46 | 3207.7 | 3252.6 | +44.8 |
| 47 | 3579.5 | 3627.7 | +48.2 |
| 48 | 3701.7 | 3750.2 | +48.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 30 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, 2026-09-28 15:30:05 → 2026-09-28 15:55:42, 1537 s, peak 2.96 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest