pyridine+CH3+CONH2 C7H8N2O
B_03be9910c7 · SMILES NC(=O)Cc1ccncc1 · InChIKey YEALAJQPOVKTOH-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)
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 | 23.4 | 68.0 | +44.6 |
| 2 | 42.3 | 73.0 | +30.7 |
| 3 | 97.1 | 111.5 | +14.3 |
| 4 | 256.3 | 265.8 | +9.5 |
| 5 | 277.3 | 327.8 | +50.5 |
| 6 | 323.1 | 339.6 | +16.5 |
| 7 | 363.4 | 372.5 | +9.1 |
| 8 | 389.3 | 405.7 | +16.4 |
| 9 | 486.2 | 500.4 | +14.2 |
| 10 | 511.8 | 527.4 | +15.6 |
| 11 | 563.0 | 574.6 | +11.6 |
| 12 | 617.6 | 626.5 | +8.9 |
| 13 | 678.2 | 688.4 | +10.2 |
| 14 | 687.0 | 693.0 | +6.0 |
| 15 | 757.0 | 772.6 | +15.7 |
| 16 | 807.9 | 822.4 | +14.4 |
| 17 | 862.7 | 877.9 | +15.2 |
| 18 | 884.4 | 899.6 | +15.2 |
| 19 | 893.8 | 911.8 | +18.0 |
| 20 | 948.7 | 958.0 | +9.3 |
| 21 | 981.3 | 1005.7 | +24.4 |
| 22 | 995.0 | 1023.4 | +28.4 |
| 23 | 1011.8 | 1026.7 | +14.9 |
| 24 | 1100.4 | 1105.8 | +5.4 |
| 25 | 1106.4 | 1122.7 | +16.3 |
| 26 | 1120.1 | 1128.7 | +8.7 |
| 27 | 1202.7 | 1198.7 | -4.0 |
| 28 | 1239.6 | 1250.5 | +10.9 |
| 29 | 1257.2 | 1263.5 | +6.4 |
| 30 | 1309.3 | 1278.6 | -30.8 |
| 31 | 1324.7 | 1350.4 | +25.6 |
| 32 | 1363.9 | 1380.9 | +17.0 |
| 33 | 1380.2 | 1388.1 | +7.8 |
| 34 | 1461.0 | 1471.4 | +10.4 |
| 35 | 1495.8 | 1503.9 | +8.0 |
| 36 | 1543.2 | 1559.7 | +16.5 |
| 37 | 1615.5 | 1652.0 | +36.5 |
| 38 | 1641.4 | 1661.4 | +20.0 |
| 39 | 1653.7 | 1693.2 | +39.6 |
| 40 | 1812.7 | 1841.7 | +29.1 |
| 41 | 3064.5 | 3107.5 | +43.1 |
| 42 | 3124.5 | 3174.1 | +49.6 |
| 43 | 3170.5 | 3214.1 | +43.7 |
| 44 | 3173.4 | 3216.7 | +43.4 |
| 45 | 3194.2 | 3238.2 | +44.0 |
| 46 | 3199.0 | 3242.5 | +43.5 |
| 47 | 3590.4 | 3638.0 | +47.6 |
| 48 | 3714.6 | 3762.7 | +48.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 9 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-hel1-14, 2026-09-27 12:01:27 → 2026-09-27 12:30:13, 1725 s, peak 3.0 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest