benzofuran+vinyl C10H8O
B_002e6e1550 · SMILES C=Cc1ccc2ccoc2c1 · InChIKey SSFYXFAESNSDJC-UHFFFAOYSA-N
Cheap level done
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 | 42.2 | 19.4 | -22.8 |
| 2 | 140.5 | 136.2 | -4.4 |
| 3 | 194.5 | 199.6 | +5.0 |
| 4 | 251.3 | 264.7 | +13.4 |
| 5 | 309.6 | 312.3 | +2.7 |
| 6 | 379.8 | 384.3 | +4.5 |
| 7 | 422.2 | 430.1 | +7.9 |
| 8 | 465.3 | 469.4 | +4.1 |
| 9 | 533.6 | 533.5 | -0.1 |
| 10 | 570.4 | 579.9 | +9.5 |
| 11 | 596.6 | 609.2 | +12.5 |
| 12 | 604.6 | 614.1 | +9.6 |
| 13 | 713.6 | 724.8 | +11.2 |
| 14 | 751.0 | 758.9 | +7.9 |
| 15 | 753.1 | 761.5 | +8.4 |
| 16 | 780.8 | 800.1 | +19.4 |
| 17 | 807.5 | 814.6 | +7.1 |
| 18 | 839.8 | 859.5 | +19.7 |
| 19 | 858.9 | 899.6 | +40.7 |
| 20 | 880.0 | 902.4 | +22.4 |
| 21 | 905.0 | 910.6 | +5.6 |
| 22 | 915.9 | 946.7 | +30.9 |
| 23 | 948.4 | 955.6 | +7.2 |
| 24 | 948.8 | 979.1 | +30.3 |
| 25 | 1034.2 | 1047.1 | +12.9 |
| 26 | 1066.7 | 1069.5 | +2.8 |
| 27 | 1073.2 | 1080.4 | +7.3 |
| 28 | 1135.5 | 1147.3 | +11.8 |
| 29 | 1163.8 | 1167.3 | +3.4 |
| 30 | 1181.8 | 1195.4 | +13.6 |
| 31 | 1228.0 | 1235.4 | +7.4 |
| 32 | 1282.2 | 1283.8 | +1.6 |
| 33 | 1304.5 | 1314.5 | +10.0 |
| 34 | 1341.2 | 1339.1 | -2.0 |
| 35 | 1369.5 | 1364.0 | -5.6 |
| 36 | 1407.4 | 1403.9 | -3.5 |
| 37 | 1475.2 | 1481.8 | +6.6 |
| 38 | 1483.7 | 1494.5 | +10.8 |
| 39 | 1535.2 | 1557.5 | +22.3 |
| 40 | 1586.6 | 1611.0 | +24.3 |
| 41 | 1626.6 | 1658.0 | +31.4 |
| 42 | 1675.9 | 1718.8 | +43.0 |
| 43 | 1711.6 | 1745.2 | +33.6 |
| 44 | 3150.9 | 3194.7 | +43.8 |
| 45 | 3171.1 | 3211.7 | +40.6 |
| 46 | 3183.6 | 3226.9 | +43.3 |
| 47 | 3204.1 | 3247.1 | +43.0 |
| 48 | 3223.8 | 3267.6 | +43.8 |
| 49 | 3248.1 | 3292.7 | +44.6 |
| 50 | 3267.7 | 3307.2 | +39.5 |
| 51 | 3297.8 | 3337.2 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 53 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-hel1-21, 2026-09-27 09:43:24 → 2026-09-27 11:09:22, 5157 s, peak 3.38 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest