pyridine+OCH3+OCH3 C7H9NO2
B_10ac1bf67b · SMILES COc1ccnc(OC)c1 · InChIKey CSJLJSGWKXPGRN-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)
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 | 73.3 | 82.5 | +9.2 |
| 2 | 116.9 | 132.0 | +15.0 |
| 3 | 168.0 | 166.5 | -1.5 |
| 4 | 197.4 | 204.7 | +7.3 |
| 5 | 208.3 | 207.1 | -1.3 |
| 6 | 243.3 | 255.3 | +12.0 |
| 7 | 271.1 | 274.6 | +3.4 |
| 8 | 289.4 | 298.8 | +9.4 |
| 9 | 375.1 | 377.9 | +2.8 |
| 10 | 474.5 | 485.8 | +11.3 |
| 11 | 490.7 | 495.2 | +4.5 |
| 12 | 582.5 | 589.5 | +7.0 |
| 13 | 637.5 | 643.8 | +6.3 |
| 14 | 666.9 | 688.4 | +21.5 |
| 15 | 746.9 | 765.9 | +19.0 |
| 16 | 776.0 | 782.2 | +6.2 |
| 17 | 803.6 | 828.1 | +24.5 |
| 18 | 853.4 | 868.2 | +14.7 |
| 19 | 926.6 | 941.1 | +14.5 |
| 20 | 964.1 | 992.9 | +28.8 |
| 21 | 1006.7 | 1016.9 | +10.2 |
| 22 | 1072.5 | 1090.0 | +17.5 |
| 23 | 1080.1 | 1096.2 | +16.1 |
| 24 | 1145.2 | 1155.9 | +10.6 |
| 25 | 1183.7 | 1184.5 | +0.8 |
| 26 | 1184.6 | 1187.0 | +2.4 |
| 27 | 1205.8 | 1211.4 | +5.6 |
| 28 | 1217.7 | 1222.1 | +4.4 |
| 29 | 1233.8 | 1236.4 | +2.6 |
| 30 | 1337.9 | 1320.8 | -17.1 |
| 31 | 1342.0 | 1345.9 | +3.9 |
| 32 | 1363.0 | 1374.8 | +11.8 |
| 33 | 1460.5 | 1472.0 | +11.5 |
| 34 | 1492.2 | 1497.6 | +5.4 |
| 35 | 1509.9 | 1514.0 | +4.1 |
| 36 | 1518.9 | 1524.7 | +5.8 |
| 37 | 1522.0 | 1529.5 | +7.5 |
| 38 | 1528.2 | 1535.2 | +7.1 |
| 39 | 1533.5 | 1540.1 | +6.7 |
| 40 | 1540.2 | 1556.3 | +16.1 |
| 41 | 1617.0 | 1654.1 | +37.1 |
| 42 | 1666.0 | 1700.2 | +34.3 |
| 43 | 3034.3 | 3069.8 | +35.5 |
| 44 | 3062.3 | 3095.8 | +33.6 |
| 45 | 3096.8 | 3144.5 | +47.7 |
| 46 | 3131.3 | 3178.4 | +47.0 |
| 47 | 3163.6 | 3206.6 | +43.1 |
| 48 | 3164.3 | 3208.3 | +44.0 |
| 49 | 3170.9 | 3214.9 | +44.0 |
| 50 | 3241.3 | 3285.0 | +43.7 |
| 51 | 3242.0 | 3286.1 | +44.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 17 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 21:48:47 → 2026-09-26 22:14:54, 1566 s, peak 2.93 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest