benzofuran+CHO C9H6O2
B_052e89eb55 · SMILES O=Cc1cccc2occc12 · InChIKey RLBNWXQWPDJHAT-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 | 111.5 | 138.8 | +27.4 |
| 2 | 185.7 | 195.2 | +9.5 |
| 3 | 186.1 | 211.8 | +25.7 |
| 4 | 244.1 | 259.3 | +15.1 |
| 5 | 267.6 | 277.0 | +9.4 |
| 6 | 372.7 | 377.4 | +4.8 |
| 7 | 463.6 | 471.0 | +7.4 |
| 8 | 491.7 | 504.2 | +12.5 |
| 9 | 539.0 | 543.3 | +4.3 |
| 10 | 592.3 | 606.2 | +13.9 |
| 11 | 604.3 | 621.1 | +16.9 |
| 12 | 651.7 | 657.4 | +5.7 |
| 13 | 747.6 | 757.7 | +10.1 |
| 14 | 778.8 | 791.0 | +12.2 |
| 15 | 782.3 | 796.3 | +14.0 |
| 16 | 808.7 | 828.6 | +20.0 |
| 17 | 843.9 | 851.1 | +7.2 |
| 18 | 864.5 | 907.2 | +42.7 |
| 19 | 913.6 | 918.1 | +4.5 |
| 20 | 928.7 | 951.0 | +22.3 |
| 21 | 978.3 | 1012.2 | +34.0 |
| 22 | 1000.6 | 1013.7 | +13.0 |
| 23 | 1023.9 | 1046.6 | +22.7 |
| 24 | 1081.2 | 1090.9 | +9.8 |
| 25 | 1087.6 | 1096.5 | +8.8 |
| 26 | 1175.6 | 1183.4 | +7.8 |
| 27 | 1187.5 | 1188.7 | +1.3 |
| 28 | 1217.1 | 1228.7 | +11.6 |
| 29 | 1279.8 | 1294.5 | +14.7 |
| 30 | 1287.6 | 1308.5 | +21.0 |
| 31 | 1372.7 | 1360.4 | -12.3 |
| 32 | 1411.3 | 1402.4 | -9.0 |
| 33 | 1440.8 | 1451.8 | +11.0 |
| 34 | 1474.5 | 1489.4 | +15.0 |
| 35 | 1523.0 | 1544.6 | +21.6 |
| 36 | 1585.5 | 1609.2 | +23.7 |
| 37 | 1634.2 | 1671.7 | +37.5 |
| 38 | 1663.5 | 1702.0 | +38.4 |
| 39 | 1791.1 | 1824.3 | +33.2 |
| 40 | 2921.0 | 2971.9 | +50.9 |
| 41 | 3202.5 | 3244.8 | +42.3 |
| 42 | 3221.0 | 3263.5 | +42.5 |
| 43 | 3227.1 | 3269.2 | +42.1 |
| 44 | 3274.8 | 3313.8 | +38.9 |
| 45 | 3300.5 | 3339.4 | +38.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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 17:39:52 → 2026-09-25 18:04:34, 1482 s, peak 3.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest