benzene+CN+OCH3 C8H7NO
B_03923c2081 · SMILES COc1ccccc1C#N · InChIKey FSTPMFASNVISBU-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 | 93.6 | 125.1 | +31.5 |
| 2 | 126.0 | 147.4 | +21.4 |
| 3 | 138.9 | 155.1 | +16.2 |
| 4 | 219.6 | 246.9 | +27.3 |
| 5 | 258.7 | 275.8 | +17.1 |
| 6 | 274.0 | 298.3 | +24.3 |
| 7 | 405.4 | 421.4 | +16.1 |
| 8 | 420.1 | 435.3 | +15.2 |
| 9 | 452.8 | 457.3 | +4.5 |
| 10 | 513.0 | 523.8 | +10.8 |
| 11 | 585.9 | 599.3 | +13.4 |
| 12 | 589.9 | 601.8 | +12.0 |
| 13 | 605.2 | 618.4 | +13.3 |
| 14 | 745.7 | 757.5 | +11.8 |
| 15 | 748.1 | 763.0 | +14.9 |
| 16 | 770.2 | 782.5 | +12.3 |
| 17 | 829.7 | 836.3 | +6.7 |
| 18 | 866.9 | 880.5 | +13.6 |
| 19 | 950.2 | 975.6 | +25.5 |
| 20 | 983.6 | 1017.5 | +33.9 |
| 21 | 1062.3 | 1078.5 | +16.2 |
| 22 | 1079.2 | 1092.8 | +13.6 |
| 23 | 1144.6 | 1156.2 | +11.6 |
| 24 | 1183.8 | 1196.5 | +12.7 |
| 25 | 1200.3 | 1200.5 | +0.2 |
| 26 | 1213.3 | 1222.7 | +9.4 |
| 27 | 1224.4 | 1236.6 | +12.2 |
| 28 | 1306.0 | 1311.3 | +5.3 |
| 29 | 1328.0 | 1317.1 | -10.9 |
| 30 | 1352.3 | 1344.8 | -7.6 |
| 31 | 1485.3 | 1497.2 | +11.9 |
| 32 | 1509.3 | 1523.9 | +14.6 |
| 33 | 1522.5 | 1535.4 | +12.8 |
| 34 | 1529.5 | 1540.0 | +10.5 |
| 35 | 1547.1 | 1564.4 | +17.3 |
| 36 | 1633.8 | 1667.4 | +33.6 |
| 37 | 1656.7 | 1694.8 | +38.1 |
| 38 | 2347.9 | 2387.8 | +39.9 |
| 39 | 3035.2 | 3070.8 | +35.6 |
| 40 | 3099.0 | 3146.4 | +47.4 |
| 41 | 3172.1 | 3214.6 | +42.5 |
| 42 | 3194.7 | 3237.5 | +42.8 |
| 43 | 3209.9 | 3252.0 | +42.1 |
| 44 | 3223.1 | 3265.2 | +42.1 |
| 45 | 3233.4 | 3277.6 | +44.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 14 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-25 14:41:14 → 2026-09-25 15:04:01, 1367 s, peak 2.79 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest