pyridine+OCH3+ethynyl C8H7NO
B_11c93fd131 · SMILES C#Cc1ccc(OC)cn1 · InChIKey QOAGVFXAPIOPGI-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 | 74.2 | 83.4 | +9.2 |
| 2 | 122.1 | 138.8 | +16.7 |
| 3 | 141.5 | 155.1 | +13.6 |
| 4 | 231.5 | 224.7 | -6.8 |
| 5 | 255.7 | 265.5 | +9.8 |
| 6 | 289.5 | 299.4 | +9.9 |
| 7 | 401.2 | 406.0 | +4.8 |
| 8 | 418.7 | 433.1 | +14.4 |
| 9 | 480.4 | 496.5 | +16.1 |
| 10 | 501.4 | 507.8 | +6.4 |
| 11 | 548.0 | 557.8 | +9.8 |
| 12 | 556.3 | 579.0 | +22.8 |
| 13 | 584.4 | 640.5 | +56.1 |
| 14 | 637.3 | 658.9 | +21.6 |
| 15 | 655.8 | 688.2 | +32.4 |
| 16 | 708.1 | 716.3 | +8.2 |
| 17 | 767.6 | 788.1 | +20.5 |
| 18 | 846.6 | 858.4 | +11.8 |
| 19 | 858.1 | 873.9 | +15.8 |
| 20 | 912.3 | 939.5 | +27.2 |
| 21 | 976.3 | 999.4 | +23.1 |
| 22 | 1032.8 | 1042.4 | +9.6 |
| 23 | 1072.5 | 1093.8 | +21.2 |
| 24 | 1150.1 | 1153.0 | +2.9 |
| 25 | 1184.2 | 1185.4 | +1.2 |
| 26 | 1217.3 | 1212.0 | -5.3 |
| 27 | 1252.2 | 1262.2 | +10.0 |
| 28 | 1299.8 | 1270.0 | -29.8 |
| 29 | 1321.7 | 1336.4 | +14.7 |
| 30 | 1335.5 | 1344.6 | +9.1 |
| 31 | 1426.4 | 1443.8 | +17.4 |
| 32 | 1499.4 | 1502.5 | +3.1 |
| 33 | 1521.9 | 1525.4 | +3.5 |
| 34 | 1531.0 | 1538.0 | +7.0 |
| 35 | 1537.4 | 1557.3 | +20.0 |
| 36 | 1603.9 | 1637.7 | +33.8 |
| 37 | 1649.6 | 1689.4 | +39.7 |
| 38 | 2232.4 | 2270.2 | +37.9 |
| 39 | 3033.6 | 3069.5 | +35.9 |
| 40 | 3096.6 | 3143.9 | +47.3 |
| 41 | 3164.1 | 3207.1 | +43.1 |
| 42 | 3196.1 | 3242.3 | +46.2 |
| 43 | 3209.8 | 3253.0 | +43.1 |
| 44 | 3224.9 | 3268.9 | +44.0 |
| 45 | 3495.5 | 3530.4 | +35.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 22 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, 2026-09-26 11:21:39 → 2026-09-26 11:45:42, 1442 s, peak 2.78 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest