pyridine+CHO+COOH C7H5NO3
B_0af11315e3 · SMILES O=Cc1cccc(C(=O)O)n1 · InChIKey DAUQNAWDINBWER-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)
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 | 41.8 | 82.1 | +40.2 |
| 2 | 104.9 | 138.6 | +33.7 |
| 3 | 151.7 | 164.4 | +12.7 |
| 4 | 167.5 | 188.2 | +20.6 |
| 5 | 238.9 | 263.1 | +24.3 |
| 6 | 261.1 | 273.6 | +12.5 |
| 7 | 361.0 | 366.6 | +5.6 |
| 8 | 432.8 | 439.1 | +6.3 |
| 9 | 433.8 | 447.1 | +13.2 |
| 10 | 492.1 | 514.9 | +22.8 |
| 11 | 536.6 | 543.9 | +7.3 |
| 12 | 628.9 | 648.5 | +19.6 |
| 13 | 640.9 | 667.8 | +26.9 |
| 14 | 661.9 | 671.5 | +9.5 |
| 15 | 735.5 | 755.3 | +19.8 |
| 16 | 772.2 | 781.6 | +9.4 |
| 17 | 772.3 | 788.7 | +16.3 |
| 18 | 850.7 | 865.8 | +15.1 |
| 19 | 904.8 | 918.7 | +13.9 |
| 20 | 963.9 | 985.7 | +21.8 |
| 21 | 1014.3 | 1024.8 | +10.5 |
| 22 | 1021.2 | 1045.6 | +24.3 |
| 23 | 1036.7 | 1057.5 | +20.8 |
| 24 | 1110.9 | 1118.7 | +7.8 |
| 25 | 1159.3 | 1173.6 | +14.3 |
| 26 | 1190.5 | 1193.7 | +3.2 |
| 27 | 1214.5 | 1240.3 | +25.8 |
| 28 | 1267.8 | 1279.7 | +11.9 |
| 29 | 1345.5 | 1319.4 | -26.1 |
| 30 | 1383.2 | 1402.3 | +19.1 |
| 31 | 1392.6 | 1407.7 | +15.2 |
| 32 | 1477.1 | 1499.1 | +22.0 |
| 33 | 1492.7 | 1514.5 | +21.8 |
| 34 | 1630.0 | 1667.1 | +37.1 |
| 35 | 1631.3 | 1671.9 | +40.7 |
| 36 | 1809.8 | 1843.6 | +33.8 |
| 37 | 1853.4 | 1889.4 | +36.0 |
| 38 | 2979.4 | 3027.9 | +48.5 |
| 39 | 3205.9 | 3247.8 | +41.9 |
| 40 | 3231.9 | 3274.3 | +42.4 |
| 41 | 3246.8 | 3289.7 | +42.9 |
| 42 | 3698.1 | 3737.5 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-25 19:30:14 → 2026-09-25 19:54:20, 1445 s, peak 2.95 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest