benzofuran+CN C9H5NO
B_0087b72fef · SMILES N#Cc1ccc2occc2c1 · InChIKey SXFQAFFSEZRQCJ-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 | 104.6 | 124.4 | +19.8 |
| 2 | 145.0 | 168.1 | +23.1 |
| 3 | 232.4 | 240.2 | +7.8 |
| 4 | 275.8 | 294.4 | +18.6 |
| 5 | 391.4 | 398.7 | +7.3 |
| 6 | 424.9 | 432.0 | +7.1 |
| 7 | 425.6 | 438.4 | +12.8 |
| 8 | 501.2 | 519.5 | +18.3 |
| 9 | 551.0 | 563.4 | +12.4 |
| 10 | 593.2 | 606.2 | +13.0 |
| 11 | 625.0 | 633.8 | +8.8 |
| 12 | 644.4 | 655.7 | +11.3 |
| 13 | 739.8 | 746.8 | +7.0 |
| 14 | 750.9 | 765.8 | +14.9 |
| 15 | 782.6 | 799.9 | +17.2 |
| 16 | 800.4 | 805.8 | +5.3 |
| 17 | 833.0 | 849.7 | +16.7 |
| 18 | 866.8 | 901.9 | +35.1 |
| 19 | 898.3 | 904.4 | +6.1 |
| 20 | 905.1 | 936.9 | +31.8 |
| 21 | 954.4 | 966.1 | +11.8 |
| 22 | 956.3 | 981.6 | +25.2 |
| 23 | 1070.3 | 1080.6 | +10.3 |
| 24 | 1139.0 | 1147.3 | +8.4 |
| 25 | 1155.3 | 1165.5 | +10.1 |
| 26 | 1171.0 | 1176.7 | +5.7 |
| 27 | 1230.2 | 1244.1 | +14.0 |
| 28 | 1299.8 | 1301.2 | +1.4 |
| 29 | 1306.1 | 1327.1 | +21.0 |
| 30 | 1364.3 | 1347.9 | -16.4 |
| 31 | 1379.7 | 1377.0 | -2.7 |
| 32 | 1487.1 | 1505.2 | +18.1 |
| 33 | 1508.7 | 1528.8 | +20.1 |
| 34 | 1595.2 | 1620.3 | +25.2 |
| 35 | 1634.7 | 1666.7 | +32.0 |
| 36 | 1666.2 | 1706.8 | +40.6 |
| 37 | 2347.3 | 2386.9 | +39.6 |
| 38 | 3219.3 | 3261.0 | +41.7 |
| 39 | 3221.2 | 3263.3 | +42.1 |
| 40 | 3233.6 | 3275.2 | +41.6 |
| 41 | 3274.0 | 3313.0 | +39.0 |
| 42 | 3303.6 | 3342.3 | +38.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-25 06:57:54 → 2026-09-25 07:22:26, 1472 s, peak 2.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest