dibenzofuran+NO2 C12H7NO3
A2_0a89c174d8 · SMILES O=[N+]([O-])c1cccc2c1oc1ccccc12 · InChIKey QRAVOJOOXRDMQF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1390 cm⁻¹ (7.2 µm), 188 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 | 33.0 | 0.01 | 96.1 | +63.0 |
| 2 | 84.4 | 0.10 | 116.9 | +32.5 |
| 3 | 117.8 | 1.90 | 130.7 | +12.9 |
| 4 | 147.3 | 1.16 | 158.9 | +11.6 |
| 5 | 201.0 | 0.46 | 217.4 | +16.4 |
| 6 | 263.6 | 0.68 | 272.4 | +8.8 |
| 7 | 300.1 | 0.08 | 310.9 | +10.8 |
| 8 | 324.3 | 0.36 | 334.2 | +9.9 |
| 9 | 371.9 | 1.04 | 382.5 | +10.6 |
| 10 | 382.6 | 0.11 | 391.7 | +9.1 |
| 11 | 440.3 | 2.92 | 448.8 | +8.5 |
| 12 | 488.5 | 0.47 | 503.9 | +15.3 |
| 13 | 506.2 | 1.57 | 511.7 | +5.5 |
| 14 | 574.4 | 0.92 | 581.3 | +6.9 |
| 15 | 576.1 | 5.74 | 588.2 | +12.1 |
| 16 | 578.5 | 0.06 | 593.9 | +15.3 |
| 17 | 598.3 | 3.05 | 603.0 | +4.6 |
| 18 | 650.7 | 8.49 | 656.2 | +5.5 |
| 19 | 692.4 | 1.20 | 699.9 | +7.5 |
| 20 | 728.6 | 3.22 | 750.0 | +21.4 |
| 21 | 745.2 | 26.26 | 761.8 | +16.6 |
| 22 | 760.4 | 11.83 | 780.1 | +19.7 |
| 23 | 769.3 | 59.78 | 784.1 | +14.8 |
| 24 | 790.5 | 19.11 | 801.2 | +10.8 |
| 25 | 819.8 | 10.39 | 834.6 | +14.8 |
| 26 | 856.8 | 36.93 | 866.8 | +10.0 |
| 27 | 866.8 | 10.96 | 874.2 | +7.4 |
| 28 | 871.9 | 0.69 | 890.5 | +18.6 |
| 29 | 922.3 | 11.19 | 934.8 | +12.5 |
| 30 | 938.5 | 0.11 | 968.9 | +30.4 |
| 31 | 939.7 | 1.20 | 970.6 | +30.9 |
| 32 | 979.2 | 0.55 | 1009.0 | +29.8 |
| 33 | 980.8 | 0.17 | 1012.8 | +32.0 |
| 34 | 1041.6 | 3.82 | 1050.8 | +9.1 |
| 35 | 1077.7 | 1.90 | 1091.6 | +14.0 |
| 36 | 1099.1 | 20.49 | 1108.5 | +9.4 |
| 37 | 1139.4 | 24.29 | 1146.5 | +7.1 |
| 38 | 1184.1 | 3.07 | 1183.4 | -0.7 |
| 39 | 1192.7 | 0.22 | 1194.3 | +1.6 |
| 40 | 1220.2 | 64.90 | 1226.5 | +6.3 |
| 41 | 1232.2 | 109.32 | 1245.1 | +12.9 |
| 42 | 1266.8 | 72.25 | 1279.5 | +12.7 |
| 43 | 1293.1 | 5.70 | 1302.3 | +9.2 |
| 44 | 1341.7 | 11.19 | 1340.5 | -1.3 |
| 45 | 1381.6 | 82.09 | 1353.8 | -27.8 |
| 46 | 1390.0 | 187.73 | 1383.1 | -6.9 |
| 47 | 1407.1 | 97.34 | 1441.7 | +34.6 |
| 48 | 1470.5 | 21.87 | 1485.6 | +15.1 |
| 49 | 1498.0 | 22.27 | 1510.8 | +12.8 |
| 50 | 1515.7 | 38.22 | 1534.1 | +18.4 |
| 51 | 1532.2 | 4.95 | 1552.9 | +20.6 |
| 52 | 1628.9 | 107.51 | 1656.2 | +27.3 |
| 53 | 1634.0 | 8.01 | 1670.2 | +36.3 |
| 54 | 1646.2 | 43.79 | 1679.3 | +33.2 |
| 55 | 1660.7 | 71.98 | 1695.2 | +34.5 |
| 56 | 1690.2 | 10.15 | 1734.3 | +44.1 |
| 57 | 3192.5 | 0.49 | 3234.7 | +42.2 |
| 58 | 3202.0 | 5.55 | 3244.4 | +42.4 |
| 59 | 3203.8 | 5.75 | 3245.5 | +41.7 |
| 60 | 3215.4 | 22.92 | 3257.3 | +41.9 |
| 61 | 3218.1 | 14.40 | 3259.6 | +41.5 |
| 62 | 3230.5 | 5.16 | 3271.9 | +41.4 |
| 63 | 3252.5 | 3.96 | 3295.1 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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-hel1-12, 2026-09-20 09:55:01 → 2026-09-20 11:10:33, 4531 s, peak 5.36 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