pyridine+OCH3+CONH2 C7H8N2O2
B_0432480a4d · SMILES COc1cncc(C(N)=O)c1 · InChIKey VAVBQKDSJNIPNI-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)
51 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 | 58.4 | 88.2 | +29.8 |
| 2 | 80.5 | 99.3 | +18.8 |
| 3 | 154.6 | 166.7 | +12.1 |
| 4 | 164.8 | 174.7 | +9.9 |
| 5 | 211.4 | 213.1 | +1.7 |
| 6 | 272.6 | 276.7 | +4.1 |
| 7 | 280.1 | 288.9 | +8.8 |
| 8 | 350.7 | 355.6 | +4.9 |
| 9 | 402.0 | 410.3 | +8.3 |
| 10 | 416.4 | 440.1 | +23.7 |
| 11 | 443.8 | 455.0 | +11.3 |
| 12 | 513.8 | 526.0 | +12.2 |
| 13 | 550.1 | 559.2 | +9.1 |
| 14 | 574.0 | 581.7 | +7.8 |
| 15 | 587.6 | 599.3 | +11.7 |
| 16 | 631.1 | 640.4 | +9.3 |
| 17 | 713.6 | 724.0 | +10.4 |
| 18 | 719.6 | 731.0 | +11.4 |
| 19 | 777.8 | 793.7 | +15.9 |
| 20 | 897.0 | 914.4 | +17.5 |
| 21 | 919.3 | 933.3 | +14.0 |
| 22 | 930.0 | 949.3 | +19.3 |
| 23 | 961.1 | 983.1 | +21.9 |
| 24 | 1033.9 | 1040.9 | +7.1 |
| 25 | 1088.8 | 1106.2 | +17.4 |
| 26 | 1101.2 | 1115.1 | +13.9 |
| 27 | 1142.7 | 1154.9 | +12.1 |
| 28 | 1184.5 | 1187.5 | +3.0 |
| 29 | 1194.6 | 1203.6 | +9.0 |
| 30 | 1230.6 | 1229.4 | -1.2 |
| 31 | 1286.2 | 1259.6 | -26.6 |
| 32 | 1325.2 | 1324.8 | -0.4 |
| 33 | 1354.8 | 1357.0 | +2.2 |
| 34 | 1382.1 | 1407.1 | +25.0 |
| 35 | 1481.1 | 1496.5 | +15.4 |
| 36 | 1490.7 | 1506.7 | +16.0 |
| 37 | 1511.7 | 1523.6 | +11.8 |
| 38 | 1521.7 | 1527.9 | +6.2 |
| 39 | 1534.3 | 1539.6 | +5.3 |
| 40 | 1618.4 | 1656.2 | +37.8 |
| 41 | 1645.8 | 1661.6 | +15.8 |
| 42 | 1656.2 | 1695.0 | +38.8 |
| 43 | 1791.4 | 1823.8 | +32.3 |
| 44 | 3033.1 | 3068.5 | +35.3 |
| 45 | 3095.4 | 3142.6 | +47.3 |
| 46 | 3164.3 | 3207.2 | +43.0 |
| 47 | 3199.7 | 3245.2 | +45.5 |
| 48 | 3210.8 | 3255.6 | +44.7 |
| 49 | 3216.0 | 3259.1 | +43.1 |
| 50 | 3576.9 | 3625.3 | +48.4 |
| 51 | 3695.8 | 3744.6 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 13 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-hel1-18, 2026-09-25 15:25:13 → 2026-09-25 15:56:01, 1848 s, peak 3.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest