benzofuran+COOH C9H6O3
B_214d0fa910 · SMILES O=C(O)c1cccc2occc12 · InChIKey WFAPIZKLEVLUMX-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 | 60.0 | 95.0 | +35.0 |
| 2 | 131.0 | 151.8 | +20.7 |
| 3 | 186.6 | 197.3 | +10.6 |
| 4 | 227.1 | 236.4 | +9.3 |
| 5 | 266.6 | 277.4 | +10.8 |
| 6 | 369.2 | 373.2 | +4.0 |
| 7 | 378.9 | 388.3 | +9.4 |
| 8 | 463.0 | 478.7 | +15.7 |
| 9 | 490.3 | 495.2 | +4.9 |
| 10 | 576.6 | 593.4 | +16.8 |
| 11 | 586.3 | 593.9 | +7.7 |
| 12 | 601.0 | 614.2 | +13.2 |
| 13 | 633.6 | 653.3 | +19.7 |
| 14 | 648.1 | 673.6 | +25.4 |
| 15 | 700.1 | 710.8 | +10.7 |
| 16 | 747.4 | 763.0 | +15.7 |
| 17 | 767.3 | 785.2 | +17.9 |
| 18 | 785.9 | 803.1 | +17.2 |
| 19 | 824.4 | 842.0 | +17.7 |
| 20 | 843.9 | 849.9 | +5.9 |
| 21 | 875.2 | 910.1 | +34.8 |
| 22 | 916.3 | 921.5 | +5.2 |
| 23 | 932.9 | 956.1 | +23.2 |
| 24 | 976.5 | 986.8 | +10.3 |
| 25 | 979.9 | 1009.3 | +29.4 |
| 26 | 1080.2 | 1088.1 | +7.9 |
| 27 | 1081.8 | 1094.0 | +12.1 |
| 28 | 1144.5 | 1159.6 | +15.1 |
| 29 | 1173.0 | 1178.6 | +5.6 |
| 30 | 1190.6 | 1194.4 | +3.8 |
| 31 | 1221.5 | 1236.5 | +15.0 |
| 32 | 1258.0 | 1276.8 | +18.8 |
| 33 | 1290.5 | 1308.4 | +17.8 |
| 34 | 1367.7 | 1360.2 | -7.5 |
| 35 | 1396.8 | 1395.5 | -1.3 |
| 36 | 1411.6 | 1421.4 | +9.8 |
| 37 | 1468.5 | 1486.2 | +17.7 |
| 38 | 1529.5 | 1549.5 | +20.0 |
| 39 | 1586.3 | 1609.6 | +23.4 |
| 40 | 1631.1 | 1669.1 | +38.0 |
| 41 | 1667.3 | 1704.4 | +37.1 |
| 42 | 1815.2 | 1849.5 | +34.3 |
| 43 | 3204.5 | 3246.7 | +42.1 |
| 44 | 3224.0 | 3266.1 | +42.1 |
| 45 | 3230.8 | 3273.3 | +42.6 |
| 46 | 3290.6 | 3329.5 | +38.9 |
| 47 | 3315.2 | 3355.7 | +40.4 |
| 48 | 3692.9 | 3733.0 | +40.2 |
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-hel1-14, 2026-09-28 13:45:02 → 2026-09-28 14:21:08, 2165 s, peak 3.54 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest