benzofuran+CHO C9H6O2
B_147b7f73bc · SMILES O=Cc1coc2ccccc12 · InChIKey XUMWJQJGCFTJOE-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 | 101.3 | 120.1 | +18.8 |
| 2 | 150.1 | 158.3 | +8.2 |
| 3 | 180.4 | 209.4 | +29.0 |
| 4 | 236.4 | 252.7 | +16.3 |
| 5 | 319.4 | 329.7 | +10.3 |
| 6 | 354.7 | 360.1 | +5.4 |
| 7 | 432.3 | 436.5 | +4.2 |
| 8 | 480.2 | 484.8 | +4.6 |
| 9 | 566.8 | 570.4 | +3.6 |
| 10 | 583.5 | 598.1 | +14.6 |
| 11 | 606.6 | 618.0 | +11.4 |
| 12 | 651.7 | 657.0 | +5.3 |
| 13 | 757.3 | 764.1 | +6.9 |
| 14 | 763.8 | 776.5 | +12.8 |
| 15 | 766.0 | 783.8 | +17.9 |
| 16 | 830.8 | 839.2 | +8.4 |
| 17 | 852.9 | 875.0 | +22.1 |
| 18 | 868.7 | 883.6 | +14.9 |
| 19 | 869.4 | 894.7 | +25.2 |
| 20 | 937.4 | 964.7 | +27.3 |
| 21 | 979.4 | 1011.3 | +31.9 |
| 22 | 1023.0 | 1044.9 | +21.9 |
| 23 | 1041.0 | 1049.7 | +8.7 |
| 24 | 1076.0 | 1085.5 | +9.5 |
| 25 | 1146.8 | 1152.6 | +5.8 |
| 26 | 1172.8 | 1177.8 | +5.0 |
| 27 | 1189.4 | 1190.3 | +0.8 |
| 28 | 1227.5 | 1245.5 | +18.0 |
| 29 | 1293.7 | 1301.8 | +8.1 |
| 30 | 1312.1 | 1322.2 | +10.0 |
| 31 | 1357.6 | 1361.1 | +3.4 |
| 32 | 1394.1 | 1377.9 | -16.2 |
| 33 | 1457.3 | 1464.6 | +7.3 |
| 34 | 1495.1 | 1509.0 | +13.9 |
| 35 | 1526.3 | 1545.5 | +19.2 |
| 36 | 1596.4 | 1622.5 | +26.1 |
| 37 | 1640.0 | 1674.0 | +34.0 |
| 38 | 1673.5 | 1712.2 | +38.7 |
| 39 | 1786.9 | 1819.5 | +32.6 |
| 40 | 2927.9 | 2977.2 | +49.3 |
| 41 | 3192.1 | 3234.4 | +42.3 |
| 42 | 3203.9 | 3246.1 | +42.2 |
| 43 | 3213.7 | 3255.9 | +42.2 |
| 44 | 3227.2 | 3269.2 | +42.0 |
| 45 | 3304.1 | 3342.4 | +38.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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-hel1-18, 2026-09-27 09:12:23 → 2026-09-27 09:36:40, 1457 s, peak 3.02 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest