benzophenone C13H10O
A_08dde334d8 · SMILES O=C(c1ccccc1)c1ccccc1 · InChIKey RWCCWEUUXYIKHB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1298 cm⁻¹ (7.7 µm), 288 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)
66 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 | 42.2 | 1.40 | 58.7 | +16.5 |
| 2 | 66.0 | 0.21 | 88.0 | +21.9 |
| 3 | 96.5 | 0.46 | 112.8 | +16.4 |
| 4 | 137.8 | 2.11 | 157.4 | +19.5 |
| 5 | 215.6 | 0.02 | 223.3 | +7.8 |
| 6 | 238.3 | 3.98 | 249.2 | +10.9 |
| 7 | 289.5 | 0.05 | 294.5 | +5.0 |
| 8 | 381.1 | 6.59 | 389.2 | +8.1 |
| 9 | 414.1 | 0.35 | 425.8 | +11.7 |
| 10 | 425.4 | 0.00 | 438.3 | +12.9 |
| 11 | 447.1 | 0.94 | 458.4 | +11.3 |
| 12 | 452.6 | 1.14 | 460.9 | +8.3 |
| 13 | 572.3 | 0.00 | 577.9 | +5.6 |
| 14 | 631.0 | 0.24 | 634.9 | +3.9 |
| 15 | 633.6 | 0.05 | 637.3 | +3.7 |
| 16 | 652.3 | 40.08 | 659.9 | +7.6 |
| 17 | 695.3 | 0.59 | 711.0 | +15.7 |
| 18 | 711.8 | 5.98 | 723.8 | +12.0 |
| 19 | 717.8 | 99.29 | 724.4 | +6.6 |
| 20 | 733.5 | 1.96 | 741.1 | +7.6 |
| 21 | 779.6 | 11.39 | 791.9 | +12.3 |
| 22 | 830.5 | 4.42 | 846.8 | +16.3 |
| 23 | 866.8 | 4.12 | 884.7 | +18.0 |
| 24 | 871.5 | 0.37 | 890.8 | +19.2 |
| 25 | 938.5 | 46.02 | 953.1 | +14.5 |
| 26 | 953.0 | 0.24 | 973.4 | +20.4 |
| 27 | 959.6 | 23.07 | 978.3 | +18.7 |
| 28 | 980.0 | 7.25 | 1012.1 | +32.1 |
| 29 | 984.8 | 0.20 | 1016.0 | +31.2 |
| 30 | 1004.9 | 1.82 | 1025.7 | +20.7 |
| 31 | 1005.6 | 0.00 | 1026.7 | +21.1 |
| 32 | 1017.8 | 2.34 | 1031.5 | +13.6 |
| 33 | 1019.6 | 0.01 | 1032.4 | +12.8 |
| 34 | 1056.0 | 0.17 | 1066.8 | +10.8 |
| 35 | 1059.0 | 2.21 | 1069.4 | +10.4 |
| 36 | 1111.8 | 3.32 | 1120.8 | +9.1 |
| 37 | 1116.2 | 5.62 | 1124.5 | +8.4 |
| 38 | 1173.1 | 5.73 | 1187.5 | +14.4 |
| 39 | 1194.4 | 0.07 | 1188.5 | -5.9 |
| 40 | 1194.4 | 0.05 | 1191.7 | -2.7 |
| 41 | 1209.7 | 33.83 | 1213.7 | +4.0 |
| 42 | 1215.6 | 0.03 | 1220.3 | +4.7 |
| 43 | 1297.9 | 288.49 | 1312.5 | +14.6 |
| 44 | 1349.3 | 46.81 | 1322.2 | -27.1 |
| 45 | 1350.4 | 2.62 | 1338.5 | -12.0 |
| 46 | 1366.4 | 3.29 | 1363.2 | -3.2 |
| 47 | 1367.9 | 3.03 | 1363.9 | -4.0 |
| 48 | 1492.4 | 24.10 | 1504.8 | +12.4 |
| 49 | 1493.0 | 4.18 | 1505.2 | +12.3 |
| 50 | 1536.8 | 0.00 | 1550.1 | +13.4 |
| 51 | 1540.3 | 1.77 | 1556.3 | +16.0 |
| 52 | 1635.4 | 10.40 | 1668.0 | +32.6 |
| 53 | 1636.6 | 1.89 | 1669.3 | +32.7 |
| 54 | 1657.0 | 15.78 | 1695.6 | +38.6 |
| 55 | 1658.3 | 23.31 | 1697.0 | +38.7 |
| 56 | 1738.8 | 150.52 | 1775.9 | +37.1 |
| 57 | 3184.5 | 0.06 | 3227.3 | +42.8 |
| 58 | 3184.7 | 0.07 | 3227.4 | +42.7 |
| 59 | 3195.0 | 5.66 | 3237.9 | +42.9 |
| 60 | 3195.4 | 18.67 | 3238.3 | +42.8 |
| 61 | 3205.4 | 58.63 | 3248.3 | +42.9 |
| 62 | 3206.5 | 4.10 | 3249.2 | +42.7 |
| 63 | 3215.0 | 5.97 | 3259.0 | +44.0 |
| 64 | 3218.3 | 13.47 | 3262.2 | +43.8 |
| 65 | 3223.2 | 12.76 | 3266.3 | +43.2 |
| 66 | 3223.5 | 1.11 | 3266.8 | +43.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 07:20:09 → 2026-09-18 08:20:03, 3594 s, peak 4.82 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