pyridine+F+OCH3 C6H6FNO
B_0a751d3299 · SMILES COc1ccncc1F · InChIKey XYTUUTJNWFECNS-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)
39 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 | 98.0 | 126.3 | +28.3 |
| 2 | 177.0 | 197.7 | +20.7 |
| 3 | 216.9 | 224.7 | +7.8 |
| 4 | 240.6 | 274.9 | +34.3 |
| 5 | 310.1 | 326.6 | +16.5 |
| 6 | 328.3 | 335.0 | +6.6 |
| 7 | 459.6 | 468.9 | +9.4 |
| 8 | 499.4 | 505.1 | +5.6 |
| 9 | 535.8 | 541.7 | +5.9 |
| 10 | 596.5 | 610.9 | +14.4 |
| 11 | 620.6 | 625.5 | +4.9 |
| 12 | 730.4 | 748.9 | +18.4 |
| 13 | 787.6 | 797.3 | +9.7 |
| 14 | 828.5 | 840.4 | +11.8 |
| 15 | 857.2 | 864.1 | +6.9 |
| 16 | 918.4 | 932.5 | +14.1 |
| 17 | 964.5 | 996.5 | +32.1 |
| 18 | 1071.1 | 1089.7 | +18.7 |
| 19 | 1092.2 | 1101.2 | +9.0 |
| 20 | 1184.0 | 1195.0 | +10.9 |
| 21 | 1213.9 | 1220.2 | +6.3 |
| 22 | 1219.0 | 1227.8 | +8.7 |
| 23 | 1260.3 | 1266.3 | +6.0 |
| 24 | 1319.6 | 1289.3 | -30.3 |
| 25 | 1328.4 | 1331.9 | +3.5 |
| 26 | 1349.8 | 1359.8 | +10.0 |
| 27 | 1464.2 | 1478.1 | +13.9 |
| 28 | 1498.5 | 1507.5 | +9.1 |
| 29 | 1521.7 | 1533.9 | +12.3 |
| 30 | 1531.5 | 1542.0 | +10.5 |
| 31 | 1562.7 | 1582.6 | +19.9 |
| 32 | 1633.3 | 1672.2 | +38.9 |
| 33 | 1650.8 | 1686.4 | +35.5 |
| 34 | 3036.3 | 3071.7 | +35.3 |
| 35 | 3099.8 | 3147.0 | +47.2 |
| 36 | 3171.2 | 3213.8 | +42.6 |
| 37 | 3177.4 | 3221.0 | +43.6 |
| 38 | 3190.6 | 3233.9 | +43.4 |
| 39 | 3230.8 | 3275.9 | +45.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 23 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-hel1-21, 2026-09-25 18:12:27 → 2026-09-25 18:28:37, 970 s, peak 2.38 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest