benzofuran+vinyl C10H8O
B_01fa206cd5 · SMILES C=Cc1cccc2occc12 · InChIKey VCWFHQXQSGDNJJ-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 | -38.2 | -37.3 | +0.9 |
| 2 | 160.0 | 162.7 | +2.7 |
| 3 | 197.2 | 202.2 | +5.0 |
| 4 | 225.0 | 239.0 | +13.9 |
| 5 | 267.1 | 272.9 | +5.8 |
| 6 | 368.1 | 369.6 | +1.4 |
| 7 | 473.3 | 480.4 | +7.1 |
| 8 | 478.0 | 486.1 | +8.0 |
| 9 | 512.7 | 514.7 | +1.9 |
| 10 | 564.7 | 577.0 | +12.3 |
| 11 | 602.2 | 618.8 | +16.6 |
| 12 | 637.1 | 639.7 | +2.5 |
| 13 | 687.5 | 692.5 | +5.0 |
| 14 | 707.0 | 717.4 | +10.4 |
| 15 | 752.5 | 759.5 | +7.0 |
| 16 | 767.4 | 784.6 | +17.2 |
| 17 | 816.7 | 838.5 | +21.8 |
| 18 | 840.6 | 847.0 | +6.5 |
| 19 | 852.9 | 896.9 | +44.0 |
| 20 | 894.1 | 917.3 | +23.2 |
| 21 | 912.4 | 917.7 | +5.3 |
| 22 | 920.2 | 951.0 | +30.8 |
| 23 | 955.0 | 989.7 | +34.7 |
| 24 | 992.0 | 1002.0 | +10.0 |
| 25 | 1028.8 | 1043.5 | +14.7 |
| 26 | 1047.8 | 1049.7 | +1.9 |
| 27 | 1083.7 | 1094.5 | +10.8 |
| 28 | 1105.4 | 1108.5 | +3.1 |
| 29 | 1176.3 | 1185.5 | +9.2 |
| 30 | 1193.5 | 1192.8 | -0.6 |
| 31 | 1214.9 | 1224.0 | +9.1 |
| 32 | 1284.2 | 1296.7 | +12.5 |
| 33 | 1299.9 | 1316.3 | +16.4 |
| 34 | 1355.0 | 1346.4 | -8.6 |
| 35 | 1373.3 | 1368.2 | -5.1 |
| 36 | 1410.1 | 1404.8 | -5.3 |
| 37 | 1458.6 | 1475.0 | +16.4 |
| 38 | 1483.9 | 1488.9 | +5.0 |
| 39 | 1532.8 | 1552.4 | +19.5 |
| 40 | 1591.9 | 1616.0 | +24.1 |
| 41 | 1632.9 | 1669.0 | +36.2 |
| 42 | 1663.2 | 1702.0 | +38.8 |
| 43 | 1711.2 | 1744.9 | +33.7 |
| 44 | 3161.4 | 3203.3 | +41.8 |
| 45 | 3172.9 | 3215.2 | +42.2 |
| 46 | 3192.5 | 3235.7 | +43.2 |
| 47 | 3208.5 | 3252.0 | +43.5 |
| 48 | 3226.3 | 3268.5 | +42.2 |
| 49 | 3249.6 | 3294.1 | +44.5 |
| 50 | 3269.8 | 3309.7 | +40.0 |
| 51 | 3298.2 | 3337.7 | +39.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 59 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 12:03:28 → 2026-09-27 12:39:10, 2142 s, peak 3.46 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest