dibenzofuran+vinyl C14H10O
A2_1aa4c0cfbc · SMILES C=Cc1ccc2c(c1)oc1ccccc12 · InChIKey MDWLVMCFQKCHRF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1243 cm⁻¹ (8.0 µm), 105 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)
69 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 | 39.0 | 0.01 | 58.8 | +19.8 |
| 2 | 85.6 | 0.90 | 77.7 | -7.9 |
| 3 | 145.5 | 0.08 | 156.1 | +10.6 |
| 4 | 151.6 | 0.38 | 156.9 | +5.3 |
| 5 | 212.5 | 0.04 | 210.8 | -1.6 |
| 6 | 267.9 | 2.03 | 275.1 | +7.3 |
| 7 | 315.7 | 0.24 | 325.3 | +9.6 |
| 8 | 338.4 | 0.45 | 339.4 | +1.0 |
| 9 | 339.9 | 0.40 | 346.7 | +6.7 |
| 10 | 437.8 | 5.21 | 451.1 | +13.3 |
| 11 | 455.7 | 0.36 | 466.4 | +10.7 |
| 12 | 493.0 | 3.63 | 495.2 | +2.2 |
| 13 | 542.5 | 0.52 | 547.3 | +4.9 |
| 14 | 557.1 | 2.34 | 564.1 | +6.9 |
| 15 | 572.4 | 0.64 | 576.3 | +3.9 |
| 16 | 577.3 | 0.17 | 592.9 | +15.6 |
| 17 | 601.5 | 0.24 | 604.1 | +2.6 |
| 18 | 675.0 | 5.22 | 680.2 | +5.2 |
| 19 | 715.2 | 0.02 | 725.9 | +10.7 |
| 20 | 737.7 | 8.13 | 745.2 | +7.5 |
| 21 | 740.5 | 6.02 | 756.1 | +15.6 |
| 22 | 760.7 | 32.58 | 779.5 | +18.8 |
| 23 | 772.0 | 23.18 | 785.7 | +13.7 |
| 24 | 780.9 | 1.99 | 791.9 | +11.0 |
| 25 | 832.7 | 16.23 | 848.0 | +15.3 |
| 26 | 866.9 | 10.81 | 873.9 | +7.0 |
| 27 | 867.7 | 0.40 | 891.9 | +24.2 |
| 28 | 887.2 | 22.84 | 914.3 | +27.2 |
| 29 | 920.4 | 35.36 | 951.7 | +31.3 |
| 30 | 932.8 | 1.72 | 960.8 | +28.0 |
| 31 | 944.8 | 0.06 | 968.8 | +23.9 |
| 32 | 951.0 | 21.65 | 975.6 | +24.6 |
| 33 | 972.9 | 0.03 | 1006.3 | +33.4 |
| 34 | 1020.7 | 0.30 | 1029.8 | +9.1 |
| 35 | 1034.4 | 14.16 | 1044.8 | +10.4 |
| 36 | 1045.5 | 8.82 | 1053.2 | +7.7 |
| 37 | 1056.5 | 4.14 | 1058.7 | +2.2 |
| 38 | 1130.4 | 4.62 | 1139.3 | +8.8 |
| 39 | 1154.7 | 20.22 | 1165.7 | +11.0 |
| 40 | 1183.3 | 3.39 | 1181.3 | -2.1 |
| 41 | 1190.9 | 0.65 | 1193.4 | +2.5 |
| 42 | 1232.8 | 25.51 | 1237.3 | +4.5 |
| 43 | 1242.8 | 104.55 | 1255.2 | +12.4 |
| 44 | 1295.6 | 10.40 | 1298.3 | +2.8 |
| 45 | 1317.2 | 22.51 | 1328.0 | +10.8 |
| 46 | 1338.5 | 1.37 | 1334.8 | -3.7 |
| 47 | 1359.1 | 4.04 | 1347.7 | -11.5 |
| 48 | 1379.1 | 15.27 | 1364.2 | -14.9 |
| 49 | 1395.6 | 2.59 | 1387.5 | -8.1 |
| 50 | 1464.4 | 12.81 | 1470.0 | +5.6 |
| 51 | 1484.3 | 15.90 | 1495.5 | +11.2 |
| 52 | 1504.3 | 32.80 | 1519.8 | +15.5 |
| 53 | 1510.5 | 14.06 | 1524.0 | +13.6 |
| 54 | 1541.8 | 13.39 | 1563.3 | +21.6 |
| 55 | 1622.0 | 11.62 | 1654.0 | +32.0 |
| 56 | 1639.9 | 0.50 | 1674.7 | +34.8 |
| 57 | 1660.2 | 8.68 | 1696.9 | +36.7 |
| 58 | 1682.5 | 0.15 | 1732.0 | +49.5 |
| 59 | 1712.0 | 16.68 | 1745.3 | +33.3 |
| 60 | 3151.3 | 20.65 | 3195.3 | +44.0 |
| 61 | 3173.2 | 4.40 | 3213.7 | +40.5 |
| 62 | 3188.8 | 1.77 | 3231.3 | +42.5 |
| 63 | 3194.1 | 5.35 | 3237.0 | +42.9 |
| 64 | 3199.7 | 9.43 | 3242.4 | +42.6 |
| 65 | 3209.9 | 29.26 | 3252.3 | +42.4 |
| 66 | 3211.4 | 6.25 | 3254.5 | +43.1 |
| 67 | 3213.1 | 15.11 | 3256.4 | +43.3 |
| 68 | 3224.1 | 11.88 | 3266.4 | +42.3 |
| 69 | 3250.5 | 16.84 | 3295.0 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 9 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-hel1-10, 2026-09-20 19:26:29 → 2026-09-20 20:46:31, 4801 s, peak 5.46 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