benzofuran+vinyl C10H8O
B_0c6c144a7f · SMILES C=Cc1ccc2occc2c1 · InChIKey XBNTUYVBBSPJJH-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 30.3 | -45.5 | -75.8 |
| 2 | 141.3 | 137.9 | -3.4 |
| 3 | 198.4 | 203.7 | +5.3 |
| 4 | 240.0 | 249.3 | +9.3 |
| 5 | 325.8 | 330.5 | +4.8 |
| 6 | 377.9 | 382.1 | +4.3 |
| 7 | 419.1 | 423.6 | +4.5 |
| 8 | 462.4 | 466.7 | +4.3 |
| 9 | 531.3 | 531.8 | +0.5 |
| 10 | 563.7 | 574.2 | +10.5 |
| 11 | 598.9 | 612.6 | +13.7 |
| 12 | 612.5 | 617.6 | +5.1 |
| 13 | 706.6 | 714.6 | +8.0 |
| 14 | 755.6 | 762.9 | +7.3 |
| 15 | 755.7 | 771.4 | +15.6 |
| 16 | 779.9 | 797.2 | +17.4 |
| 17 | 804.9 | 809.6 | +4.7 |
| 18 | 835.4 | 851.4 | +16.1 |
| 19 | 857.9 | 895.0 | +37.1 |
| 20 | 889.3 | 902.6 | +13.3 |
| 21 | 897.0 | 911.0 | +14.0 |
| 22 | 914.8 | 944.3 | +29.5 |
| 23 | 943.3 | 955.0 | +11.8 |
| 24 | 947.8 | 973.4 | +25.6 |
| 25 | 1034.7 | 1044.5 | +9.8 |
| 26 | 1066.1 | 1069.8 | +3.8 |
| 27 | 1076.5 | 1082.2 | +5.7 |
| 28 | 1142.7 | 1146.8 | +4.1 |
| 29 | 1158.7 | 1170.3 | +11.6 |
| 30 | 1172.0 | 1176.6 | +4.6 |
| 31 | 1229.6 | 1239.3 | +9.8 |
| 32 | 1295.5 | 1293.5 | -1.9 |
| 33 | 1301.0 | 1318.5 | +17.5 |
| 34 | 1349.5 | 1347.8 | -1.7 |
| 35 | 1373.6 | 1361.3 | -12.3 |
| 36 | 1387.6 | 1381.1 | -6.4 |
| 37 | 1478.1 | 1482.8 | +4.7 |
| 38 | 1490.0 | 1505.5 | +15.5 |
| 39 | 1517.2 | 1539.0 | +21.8 |
| 40 | 1598.4 | 1622.5 | +24.0 |
| 41 | 1638.7 | 1668.9 | +30.2 |
| 42 | 1668.3 | 1711.6 | +43.4 |
| 43 | 1714.0 | 1747.3 | +33.3 |
| 44 | 3148.7 | 3192.7 | +43.9 |
| 45 | 3170.3 | 3210.8 | +40.5 |
| 46 | 3189.3 | 3232.8 | +43.5 |
| 47 | 3204.3 | 3248.7 | +44.4 |
| 48 | 3222.6 | 3264.9 | +42.3 |
| 49 | 3247.1 | 3291.7 | +44.5 |
| 50 | 3267.7 | 3307.2 | +39.5 |
| 51 | 3298.5 | 3337.8 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 113 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, 2026-09-27 15:29:48 → 2026-09-27 16:00:34, 1845 s, peak 3.3 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest