pyridine+CH3+OCH3 C7H9NO
B_18e23c9240 · SMILES COc1cncc(C)c1 · InChIKey VLPWXHZDGMUMBR-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 | 64.4 | 17.5 | -46.9 |
| 2 | 93.7 | 122.4 | +28.7 |
| 3 | 192.2 | 209.4 | +17.2 |
| 4 | 210.1 | 216.0 | +5.9 |
| 5 | 230.1 | 250.8 | +20.7 |
| 6 | 276.1 | 298.9 | +22.8 |
| 7 | 353.6 | 358.7 | +5.2 |
| 8 | 457.4 | 463.1 | +5.7 |
| 9 | 469.3 | 479.7 | +10.5 |
| 10 | 532.2 | 537.1 | +4.9 |
| 11 | 572.3 | 585.5 | +13.3 |
| 12 | 578.9 | 586.6 | +7.8 |
| 13 | 723.2 | 732.2 | +9.0 |
| 14 | 725.8 | 738.8 | +13.0 |
| 15 | 875.7 | 893.0 | +17.3 |
| 16 | 907.7 | 929.3 | +21.5 |
| 17 | 940.9 | 969.0 | +28.1 |
| 18 | 958.9 | 969.3 | +10.4 |
| 19 | 1025.5 | 1028.8 | +3.3 |
| 20 | 1045.3 | 1049.5 | +4.2 |
| 21 | 1076.2 | 1081.9 | +5.7 |
| 22 | 1085.7 | 1105.1 | +19.5 |
| 23 | 1184.8 | 1191.8 | +7.0 |
| 24 | 1184.9 | 1195.2 | +10.3 |
| 25 | 1219.7 | 1226.1 | +6.4 |
| 26 | 1229.0 | 1233.7 | +4.6 |
| 27 | 1293.9 | 1264.4 | -29.5 |
| 28 | 1345.3 | 1352.9 | +7.6 |
| 29 | 1368.6 | 1369.5 | +1.0 |
| 30 | 1444.1 | 1452.7 | +8.6 |
| 31 | 1470.4 | 1484.8 | +14.4 |
| 32 | 1497.4 | 1514.7 | +17.3 |
| 33 | 1508.0 | 1516.9 | +8.8 |
| 34 | 1515.5 | 1518.3 | +2.8 |
| 35 | 1521.1 | 1532.0 | +10.9 |
| 36 | 1531.0 | 1541.2 | +10.2 |
| 37 | 1534.7 | 1545.5 | +10.9 |
| 38 | 1632.7 | 1669.8 | +37.1 |
| 39 | 1649.6 | 1687.3 | +37.6 |
| 40 | 3025.1 | 3061.2 | +36.1 |
| 41 | 3043.8 | 3079.0 | +35.1 |
| 42 | 3084.0 | 3132.0 | +48.0 |
| 43 | 3095.7 | 3146.0 | +50.3 |
| 44 | 3128.0 | 3175.1 | +47.1 |
| 45 | 3161.0 | 3203.8 | +42.9 |
| 46 | 3168.4 | 3212.7 | +44.2 |
| 47 | 3182.4 | 3226.6 | +44.2 |
| 48 | 3207.5 | 3252.8 | +45.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 80 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-hel1-18, 2026-09-28 01:41:40 → 2026-09-28 02:03:21, 1300 s, peak 2.66 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest