benzofuran+CN C9H5NO
B_06d3bff79c · SMILES N#Cc1cccc2ccoc12 · InChIKey HAICRZPDDBKXPQ-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)
42 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 | 123.5 | 147.1 | +23.5 |
| 2 | 132.0 | 149.1 | +17.1 |
| 3 | 219.4 | 228.7 | +9.3 |
| 4 | 261.6 | 275.6 | +14.0 |
| 5 | 384.9 | 399.9 | +15.1 |
| 6 | 407.3 | 428.8 | +21.4 |
| 7 | 451.9 | 456.9 | +4.9 |
| 8 | 543.4 | 555.9 | +12.5 |
| 9 | 564.1 | 578.6 | +14.5 |
| 10 | 588.1 | 599.9 | +11.8 |
| 11 | 629.5 | 640.8 | +11.3 |
| 12 | 633.9 | 643.4 | +9.5 |
| 13 | 654.1 | 659.9 | +5.8 |
| 14 | 750.8 | 768.9 | +18.1 |
| 15 | 771.9 | 786.9 | +14.9 |
| 16 | 812.9 | 832.7 | +19.7 |
| 17 | 856.1 | 862.3 | +6.2 |
| 18 | 866.8 | 897.2 | +30.4 |
| 19 | 891.6 | 903.7 | +12.0 |
| 20 | 916.1 | 945.4 | +29.3 |
| 21 | 972.9 | 1006.1 | +33.2 |
| 22 | 1031.5 | 1044.8 | +13.3 |
| 23 | 1071.0 | 1080.2 | +9.2 |
| 24 | 1088.8 | 1100.0 | +11.3 |
| 25 | 1161.3 | 1165.5 | +4.2 |
| 26 | 1202.4 | 1205.7 | +3.3 |
| 27 | 1227.5 | 1240.7 | +13.2 |
| 28 | 1280.7 | 1290.3 | +9.5 |
| 29 | 1299.5 | 1310.4 | +10.9 |
| 30 | 1367.4 | 1359.5 | -7.9 |
| 31 | 1403.6 | 1399.2 | -4.4 |
| 32 | 1465.7 | 1484.3 | +18.6 |
| 33 | 1526.4 | 1545.7 | +19.3 |
| 34 | 1596.2 | 1621.6 | +25.4 |
| 35 | 1645.0 | 1682.7 | +37.8 |
| 36 | 1658.6 | 1697.8 | +39.2 |
| 37 | 2352.8 | 2392.6 | +39.8 |
| 38 | 3199.2 | 3241.5 | +42.3 |
| 39 | 3212.9 | 3255.3 | +42.4 |
| 40 | 3226.1 | 3267.7 | +41.6 |
| 41 | 3273.5 | 3312.7 | +39.2 |
| 42 | 3305.7 | 3344.2 | +38.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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-hel1-21, 2026-09-25 15:49:45 → 2026-09-25 16:15:19, 1534 s, peak 3.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest