dibenzofuran+CHO C13H8O2
A2_09c1f9ee8a · SMILES O=Cc1cccc2c1oc1ccccc12 · InChIKey GQYTWBPRZFRASB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1790 cm⁻¹ (5.6 µm), 279 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 73.1 | 0.69 | 90.9 | +17.8 |
| 2 | 119.3 | 0.90 | 133.2 | +13.9 |
| 3 | 138.5 | 1.40 | 147.9 | +9.4 |
| 4 | 161.4 | 8.00 | 190.3 | +28.9 |
| 5 | 222.2 | 5.07 | 246.9 | +24.7 |
| 6 | 258.1 | 5.19 | 264.3 | +6.2 |
| 7 | 304.9 | 0.58 | 314.8 | +10.0 |
| 8 | 326.3 | 0.07 | 336.6 | +10.3 |
| 9 | 366.9 | 2.95 | 370.0 | +3.1 |
| 10 | 435.2 | 7.45 | 439.2 | +4.0 |
| 11 | 442.1 | 1.29 | 449.9 | +7.8 |
| 12 | 502.7 | 0.41 | 514.8 | +12.1 |
| 13 | 561.9 | 6.69 | 567.0 | +5.1 |
| 14 | 575.4 | 0.99 | 581.0 | +5.6 |
| 15 | 577.3 | 7.57 | 590.1 | +12.9 |
| 16 | 586.7 | 0.78 | 599.3 | +12.6 |
| 17 | 632.2 | 8.03 | 637.1 | +4.8 |
| 18 | 700.0 | 2.13 | 704.8 | +4.8 |
| 19 | 742.6 | 0.45 | 761.9 | +19.3 |
| 20 | 758.1 | 2.16 | 774.8 | +16.6 |
| 21 | 767.3 | 40.58 | 776.2 | +8.9 |
| 22 | 770.7 | 60.14 | 785.3 | +14.6 |
| 23 | 809.4 | 16.43 | 826.5 | +17.0 |
| 24 | 852.5 | 26.98 | 860.7 | +8.2 |
| 25 | 866.3 | 18.54 | 873.5 | +7.2 |
| 26 | 870.2 | 0.49 | 889.1 | +18.9 |
| 27 | 916.9 | 6.17 | 926.7 | +9.9 |
| 28 | 934.4 | 0.01 | 961.7 | +27.3 |
| 29 | 936.6 | 1.40 | 967.6 | +31.1 |
| 30 | 976.6 | 0.22 | 1008.1 | +31.5 |
| 31 | 978.9 | 0.46 | 1009.9 | +30.9 |
| 32 | 1031.1 | 0.02 | 1052.0 | +20.9 |
| 33 | 1042.4 | 3.95 | 1055.6 | +13.1 |
| 34 | 1087.8 | 6.12 | 1095.8 | +8.0 |
| 35 | 1093.9 | 13.37 | 1103.2 | +9.3 |
| 36 | 1143.2 | 27.17 | 1149.1 | +5.9 |
| 37 | 1187.5 | 1.43 | 1183.1 | -4.4 |
| 38 | 1200.4 | 1.15 | 1193.8 | -6.6 |
| 39 | 1224.5 | 197.67 | 1237.0 | +12.5 |
| 40 | 1246.0 | 16.15 | 1259.1 | +13.1 |
| 41 | 1269.9 | 34.60 | 1281.4 | +11.5 |
| 42 | 1300.8 | 42.88 | 1307.3 | +6.5 |
| 43 | 1342.3 | 5.94 | 1339.6 | -2.7 |
| 44 | 1378.3 | 14.52 | 1347.5 | -30.8 |
| 45 | 1401.7 | 6.36 | 1383.2 | -18.5 |
| 46 | 1436.9 | 49.08 | 1449.5 | +12.6 |
| 47 | 1468.6 | 39.67 | 1482.8 | +14.2 |
| 48 | 1498.5 | 26.15 | 1511.5 | +13.0 |
| 49 | 1517.9 | 35.27 | 1534.9 | +17.0 |
| 50 | 1534.6 | 19.61 | 1555.7 | +21.1 |
| 51 | 1637.1 | 5.92 | 1671.7 | +34.6 |
| 52 | 1649.6 | 7.20 | 1683.5 | +33.9 |
| 53 | 1652.0 | 39.36 | 1688.7 | +36.8 |
| 54 | 1681.4 | 2.55 | 1726.0 | +44.6 |
| 55 | 1789.8 | 279.00 | 1823.8 | +34.0 |
| 56 | 2965.4 | 79.68 | 3015.4 | +50.0 |
| 57 | 3191.4 | 1.04 | 3233.8 | +42.4 |
| 58 | 3195.0 | 3.39 | 3237.4 | +42.4 |
| 59 | 3201.5 | 7.80 | 3244.0 | +42.5 |
| 60 | 3209.6 | 14.17 | 3252.0 | +42.4 |
| 61 | 3213.7 | 23.86 | 3256.2 | +42.4 |
| 62 | 3224.0 | 7.57 | 3267.5 | +43.5 |
| 63 | 3227.1 | 6.82 | 3268.9 | +41.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 13 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-11, 2026-09-20 05:18:52 → 2026-09-20 06:51:48, 5575 s, peak 5.6 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest