pyridine+CHO+OCH3 C7H7NO2
B_0ec7d51e06 · SMILES COc1cc(C=O)ccn1 · InChIKey VOCKNCWQVHJMAE-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)
45 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 | 93.0 | 111.5 | +18.4 |
| 2 | 124.4 | 148.8 | +24.3 |
| 3 | 166.1 | 176.7 | +10.6 |
| 4 | 174.1 | 210.4 | +36.3 |
| 5 | 224.0 | 230.7 | +6.6 |
| 6 | 253.9 | 264.3 | +10.4 |
| 7 | 262.9 | 275.2 | +12.3 |
| 8 | 440.3 | 444.5 | +4.2 |
| 9 | 460.6 | 466.9 | +6.3 |
| 10 | 462.2 | 474.0 | +11.8 |
| 11 | 599.5 | 615.4 | +15.9 |
| 12 | 621.3 | 628.9 | +7.6 |
| 13 | 662.1 | 668.1 | +5.9 |
| 14 | 750.5 | 769.3 | +18.8 |
| 15 | 797.9 | 806.2 | +8.4 |
| 16 | 831.1 | 839.4 | +8.2 |
| 17 | 907.9 | 923.2 | +15.3 |
| 18 | 951.2 | 965.4 | +14.1 |
| 19 | 972.9 | 1005.3 | +32.4 |
| 20 | 1008.8 | 1019.2 | +10.3 |
| 21 | 1031.9 | 1044.6 | +12.7 |
| 22 | 1075.3 | 1088.4 | +13.1 |
| 23 | 1136.0 | 1140.5 | +4.5 |
| 24 | 1177.6 | 1188.2 | +10.6 |
| 25 | 1184.0 | 1195.2 | +11.2 |
| 26 | 1215.0 | 1223.8 | +8.8 |
| 27 | 1292.9 | 1271.5 | -21.4 |
| 28 | 1329.9 | 1321.6 | -8.3 |
| 29 | 1356.5 | 1364.9 | +8.3 |
| 30 | 1428.7 | 1438.9 | +10.2 |
| 31 | 1454.0 | 1466.6 | +12.6 |
| 32 | 1502.6 | 1518.0 | +15.4 |
| 33 | 1510.8 | 1522.5 | +11.7 |
| 34 | 1526.0 | 1533.3 | +7.4 |
| 35 | 1531.1 | 1548.2 | +17.1 |
| 36 | 1618.4 | 1654.3 | +36.0 |
| 37 | 1658.2 | 1698.6 | +40.4 |
| 38 | 1810.2 | 1844.3 | +34.2 |
| 39 | 2923.8 | 2973.6 | +49.8 |
| 40 | 3065.6 | 3099.0 | +33.4 |
| 41 | 3136.3 | 3182.7 | +46.4 |
| 42 | 3172.0 | 3215.4 | +43.4 |
| 43 | 3180.0 | 3223.2 | +43.2 |
| 44 | 3207.2 | 3250.1 | +42.9 |
| 45 | 3240.7 | 3283.8 | +43.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 26 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-hel1-16, 2026-09-26 16:57:56 → 2026-09-26 17:20:07, 1330 s, peak 2.74 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest