benzofuran+COOH C9H6O3
B_1f8b44299e · SMILES O=C(O)c1cc2ccccc2o1 · InChIKey OFFSPAZVIVZPHU-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)
48 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 | 74.8 | 99.6 | +24.8 |
| 2 | 96.6 | 113.8 | +17.2 |
| 3 | 145.2 | 159.7 | +14.5 |
| 4 | 260.9 | 271.0 | +10.1 |
| 5 | 277.4 | 291.9 | +14.5 |
| 6 | 351.1 | 355.6 | +4.5 |
| 7 | 373.6 | 381.3 | +7.7 |
| 8 | 438.9 | 447.2 | +8.3 |
| 9 | 545.6 | 550.7 | +5.1 |
| 10 | 564.3 | 591.1 | +26.9 |
| 11 | 578.4 | 592.3 | +13.9 |
| 12 | 586.5 | 594.3 | +7.8 |
| 13 | 622.2 | 627.4 | +5.3 |
| 14 | 650.2 | 683.2 | +33.1 |
| 15 | 696.1 | 708.1 | +12.0 |
| 16 | 757.3 | 770.2 | +12.9 |
| 17 | 764.5 | 781.5 | +17.0 |
| 18 | 768.8 | 790.1 | +21.3 |
| 19 | 828.7 | 837.4 | +8.6 |
| 20 | 860.7 | 879.0 | +18.3 |
| 21 | 879.2 | 900.1 | +20.9 |
| 22 | 897.1 | 904.2 | +7.1 |
| 23 | 942.2 | 969.5 | +27.3 |
| 24 | 961.5 | 973.3 | +11.8 |
| 25 | 981.2 | 1012.3 | +31.1 |
| 26 | 1037.6 | 1047.8 | +10.2 |
| 27 | 1110.0 | 1117.5 | +7.5 |
| 28 | 1142.7 | 1150.6 | +7.8 |
| 29 | 1179.0 | 1179.3 | +0.4 |
| 30 | 1196.1 | 1217.1 | +21.0 |
| 31 | 1224.6 | 1245.1 | +20.5 |
| 32 | 1283.1 | 1298.5 | +15.4 |
| 33 | 1296.2 | 1312.1 | +16.0 |
| 34 | 1356.0 | 1356.5 | +0.5 |
| 35 | 1392.8 | 1382.5 | -10.3 |
| 36 | 1423.0 | 1441.7 | +18.6 |
| 37 | 1490.1 | 1504.8 | +14.6 |
| 38 | 1526.7 | 1544.8 | +18.1 |
| 39 | 1624.6 | 1654.0 | +29.4 |
| 40 | 1643.2 | 1675.7 | +32.6 |
| 41 | 1670.5 | 1712.4 | +41.9 |
| 42 | 1816.9 | 1850.9 | +34.0 |
| 43 | 3191.8 | 3234.2 | +42.3 |
| 44 | 3202.8 | 3245.3 | +42.5 |
| 45 | 3213.7 | 3255.9 | +42.2 |
| 46 | 3227.7 | 3269.4 | +41.7 |
| 47 | 3286.2 | 3325.3 | +39.1 |
| 48 | 3694.1 | 3733.4 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-28 09:26:45 → 2026-09-28 09:57:59, 1874 s, peak 3.34 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest