pyridine+OCH3+ethynyl C8H7NO
B_19305ef5e7 · SMILES C#Cc1ncccc1OC · InChIKey QXMSDSFEQQXTFQ-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 94.2 | 110.0 | +15.8 |
| 2 | 115.7 | 134.2 | +18.5 |
| 3 | 137.3 | 145.6 | +8.3 |
| 4 | 225.5 | 235.0 | +9.5 |
| 5 | 256.1 | 273.0 | +16.9 |
| 6 | 277.3 | 292.8 | +15.5 |
| 7 | 391.4 | 409.7 | +18.4 |
| 8 | 410.1 | 418.6 | +8.6 |
| 9 | 476.4 | 481.2 | +4.8 |
| 10 | 508.6 | 522.5 | +13.9 |
| 11 | 570.7 | 594.0 | +23.3 |
| 12 | 589.2 | 608.1 | +19.0 |
| 13 | 598.4 | 609.8 | +11.4 |
| 14 | 601.8 | 661.1 | +59.4 |
| 15 | 629.9 | 682.7 | +52.9 |
| 16 | 748.0 | 757.5 | +9.5 |
| 17 | 775.9 | 795.5 | +19.5 |
| 18 | 811.9 | 828.6 | +16.7 |
| 19 | 853.0 | 860.1 | +7.0 |
| 20 | 922.9 | 948.3 | +25.4 |
| 21 | 971.5 | 1004.7 | +33.2 |
| 22 | 1058.1 | 1077.7 | +19.6 |
| 23 | 1098.0 | 1109.5 | +11.5 |
| 24 | 1153.0 | 1159.7 | +6.7 |
| 25 | 1184.0 | 1187.5 | +3.5 |
| 26 | 1212.0 | 1214.9 | +2.9 |
| 27 | 1221.3 | 1222.8 | +1.5 |
| 28 | 1292.8 | 1269.8 | -23.0 |
| 29 | 1306.6 | 1311.8 | +5.2 |
| 30 | 1334.9 | 1344.7 | +9.8 |
| 31 | 1476.6 | 1490.3 | +13.7 |
| 32 | 1487.2 | 1508.8 | +21.6 |
| 33 | 1516.4 | 1529.1 | +12.8 |
| 34 | 1522.5 | 1532.7 | +10.2 |
| 35 | 1532.8 | 1535.3 | +2.5 |
| 36 | 1616.1 | 1651.5 | +35.4 |
| 37 | 1634.6 | 1674.1 | +39.4 |
| 38 | 2231.2 | 2270.6 | +39.4 |
| 39 | 3028.5 | 3064.6 | +36.1 |
| 40 | 3090.4 | 3137.9 | +47.5 |
| 41 | 3167.2 | 3210.0 | +42.8 |
| 42 | 3179.5 | 3222.9 | +43.4 |
| 43 | 3205.5 | 3249.3 | +43.8 |
| 44 | 3228.8 | 3273.1 | +44.4 |
| 45 | 3497.3 | 3531.2 | +33.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 13 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, 2026-09-28 14:19:55 → 2026-09-28 14:41:10, 1275 s, peak 2.75 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest