diphenyl_ether C12H10O
A_5a75c6c39e · SMILES c1ccc(Oc2ccccc2)cc1 · InChIKey USIUVYZYUHIAEV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
26 infrared-active bands (500–3500 cm⁻¹); the strongest at 1287 cm⁻¹ (7.8 µm), 529 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 | 25.0 | 1.57 | 48.5 | +23.5 |
| 2 | 43.1 | 0.13 | 60.1 | +17.0 |
| 3 | 89.8 | 0.14 | 97.5 | +7.8 |
| 4 | 220.1 | 1.19 | 228.9 | +8.8 |
| 5 | 238.5 | 0.10 | 246.3 | +7.8 |
| 6 | 315.3 | 0.32 | 318.2 | +2.9 |
| 7 | 383.0 | 4.60 | 388.4 | +5.4 |
| 8 | 422.1 | 0.56 | 431.7 | +9.6 |
| 9 | 425.9 | 0.06 | 435.4 | +9.5 |
| 10 | 489.0 | 5.60 | 497.9 | +8.9 |
| 11 | 511.3 | 13.56 | 521.5 | +10.2 |
| 12 | 578.1 | 0.25 | 581.5 | +3.4 |
| 13 | 616.4 | 0.02 | 623.1 | +6.8 |
| 14 | 631.1 | 0.67 | 634.4 | +3.3 |
| 15 | 637.1 | 0.15 | 641.8 | +4.8 |
| 16 | 701.1 | 18.10 | 713.3 | +12.2 |
| 17 | 706.2 | 9.28 | 716.9 | +10.7 |
| 18 | 763.4 | 7.85 | 773.0 | +9.6 |
| 19 | 765.9 | 69.93 | 779.0 | +13.2 |
| 20 | 805.7 | 18.12 | 820.0 | +14.3 |
| 21 | 839.9 | 0.19 | 854.9 | +15.0 |
| 22 | 844.6 | 0.38 | 859.9 | +15.3 |
| 23 | 887.5 | 36.16 | 896.2 | +8.7 |
| 24 | 909.4 | 10.04 | 928.7 | +19.3 |
| 25 | 915.3 | 3.94 | 935.2 | +19.9 |
| 26 | 960.8 | 0.38 | 990.8 | +30.0 |
| 27 | 963.2 | 0.03 | 993.0 | +29.8 |
| 28 | 985.3 | 0.49 | 1012.5 | +27.2 |
| 29 | 985.9 | 0.10 | 1012.9 | +27.0 |
| 30 | 1018.3 | 0.84 | 1025.2 | +6.9 |
| 31 | 1018.4 | 0.47 | 1025.5 | +7.1 |
| 32 | 1052.3 | 0.57 | 1060.3 | +8.0 |
| 33 | 1053.0 | 8.24 | 1061.2 | +8.1 |
| 34 | 1106.2 | 5.34 | 1110.9 | +4.7 |
| 35 | 1109.1 | 6.56 | 1113.5 | +4.4 |
| 36 | 1189.5 | 1.59 | 1181.3 | -8.1 |
| 37 | 1189.5 | 0.86 | 1183.4 | -6.1 |
| 38 | 1196.1 | 1.95 | 1194.6 | -1.5 |
| 39 | 1198.6 | 18.23 | 1196.8 | -1.9 |
| 40 | 1231.0 | 4.90 | 1245.5 | +14.5 |
| 41 | 1287.0 | 528.73 | 1297.9 | +10.8 |
| 42 | 1330.4 | 3.34 | 1315.6 | -14.8 |
| 43 | 1349.9 | 0.08 | 1321.6 | -28.3 |
| 44 | 1364.8 | 16.05 | 1355.3 | -9.6 |
| 45 | 1365.7 | 0.35 | 1357.6 | -8.1 |
| 46 | 1498.8 | 1.13 | 1509.9 | +11.1 |
| 47 | 1507.6 | 0.90 | 1519.1 | +11.5 |
| 48 | 1537.5 | 245.42 | 1550.6 | +13.1 |
| 49 | 1543.6 | 11.96 | 1555.8 | +12.2 |
| 50 | 1644.0 | 7.77 | 1677.7 | +33.6 |
| 51 | 1650.8 | 135.35 | 1685.7 | +34.9 |
| 52 | 1652.2 | 9.99 | 1686.5 | +34.3 |
| 53 | 1667.1 | 1.33 | 1702.6 | +35.5 |
| 54 | 3185.1 | 2.88 | 3228.0 | +42.9 |
| 55 | 3185.3 | 0.38 | 3228.1 | +42.9 |
| 56 | 3193.4 | 13.62 | 3236.4 | +42.9 |
| 57 | 3193.5 | 15.60 | 3236.4 | +42.9 |
| 58 | 3208.0 | 54.58 | 3250.8 | +42.8 |
| 59 | 3208.3 | 11.57 | 3251.0 | +42.7 |
| 60 | 3218.4 | 14.99 | 3261.3 | +42.9 |
| 61 | 3218.8 | 8.38 | 3261.6 | +42.8 |
| 62 | 3220.6 | 0.69 | 3263.7 | +43.1 |
| 63 | 3221.3 | 0.87 | 3264.2 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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 14:32:59 → 2026-09-18 15:25:39, 3160 s, peak 4.28 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