anthracene+F C14H9F
A2_303433ef20 · SMILES Fc1cccc2cc3ccccc3cc12 · InChIKey JBYLHICABMOUQN-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
50 infrared-active bands (500–3500 cm⁻¹); the strongest at 3207 cm⁻¹ (3.1 µm), 32 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 | 92.3 | 0.90 | 100.0 | +7.7 |
| 2 | 99.4 | 0.16 | 111.0 | +11.6 |
| 3 | 194.1 | 1.66 | 199.5 | +5.4 |
| 4 | 211.9 | 0.01 | 223.8 | +11.8 |
| 5 | 255.5 | 0.00 | 263.3 | +7.8 |
| 6 | 298.6 | 0.08 | 306.8 | +8.2 |
| 7 | 323.5 | 0.57 | 328.1 | +4.6 |
| 8 | 390.9 | 0.31 | 394.5 | +3.6 |
| 9 | 409.6 | 0.33 | 419.6 | +10.0 |
| 10 | 486.4 | 8.82 | 489.7 | +3.2 |
| 11 | 489.3 | 2.07 | 495.0 | +5.7 |
| 12 | 503.8 | 0.07 | 517.1 | +13.3 |
| 13 | 525.1 | 2.49 | 528.4 | +3.2 |
| 14 | 551.4 | 2.38 | 554.9 | +3.5 |
| 15 | 575.4 | 0.18 | 587.8 | +12.4 |
| 16 | 602.2 | 0.27 | 615.5 | +13.3 |
| 17 | 630.3 | 3.46 | 633.1 | +2.9 |
| 18 | 656.4 | 1.15 | 661.4 | +5.0 |
| 19 | 737.6 | 13.13 | 743.2 | +5.6 |
| 20 | 737.7 | 11.64 | 748.2 | +10.5 |
| 21 | 761.9 | 32.23 | 771.2 | +9.3 |
| 22 | 776.9 | 0.63 | 788.9 | +12.1 |
| 23 | 795.4 | 13.93 | 809.8 | +14.4 |
| 24 | 803.4 | 4.47 | 811.3 | +7.9 |
| 25 | 861.2 | 2.70 | 874.0 | +12.8 |
| 26 | 875.1 | 8.49 | 881.3 | +6.2 |
| 27 | 880.9 | 25.07 | 895.9 | +15.0 |
| 28 | 902.5 | 27.74 | 923.4 | +20.9 |
| 29 | 920.0 | 0.26 | 930.5 | +10.5 |
| 30 | 924.4 | 0.18 | 938.8 | +14.4 |
| 31 | 961.6 | 2.06 | 992.8 | +31.2 |
| 32 | 967.0 | 2.61 | 1003.9 | +36.9 |
| 33 | 991.5 | 0.00 | 1021.5 | +29.9 |
| 34 | 1038.7 | 2.15 | 1046.6 | +7.9 |
| 35 | 1048.8 | 15.07 | 1058.5 | +9.7 |
| 36 | 1082.0 | 5.90 | 1087.5 | +5.5 |
| 37 | 1168.0 | 11.26 | 1139.9 | -28.1 |
| 38 | 1183.3 | 2.08 | 1177.1 | -6.2 |
| 39 | 1191.4 | 3.78 | 1198.9 | +7.5 |
| 40 | 1205.0 | 0.58 | 1208.7 | +3.8 |
| 41 | 1240.9 | 17.40 | 1245.4 | +4.5 |
| 42 | 1286.2 | 29.79 | 1293.0 | +6.8 |
| 43 | 1303.8 | 0.15 | 1310.0 | +6.2 |
| 44 | 1305.7 | 0.85 | 1313.9 | +8.2 |
| 45 | 1351.3 | 26.70 | 1348.8 | -2.5 |
| 46 | 1393.0 | 5.66 | 1374.2 | -18.8 |
| 47 | 1424.7 | 30.22 | 1435.1 | +10.4 |
| 48 | 1434.8 | 0.01 | 1449.3 | +14.6 |
| 49 | 1448.9 | 4.16 | 1467.3 | +18.4 |
| 50 | 1482.3 | 7.38 | 1496.0 | +13.7 |
| 51 | 1506.3 | 19.93 | 1527.3 | +20.9 |
| 52 | 1530.5 | 9.87 | 1552.7 | +22.2 |
| 53 | 1598.5 | 12.13 | 1630.0 | +31.5 |
| 54 | 1613.5 | 18.91 | 1645.1 | +31.6 |
| 55 | 1642.2 | 6.09 | 1667.1 | +24.9 |
| 56 | 1685.8 | 2.66 | 1725.8 | +40.0 |
| 57 | 1694.4 | 26.46 | 1741.1 | +46.6 |
| 58 | 3176.3 | 3.06 | 3221.0 | +44.7 |
| 59 | 3179.3 | 7.19 | 3222.4 | +43.1 |
| 60 | 3183.6 | 0.28 | 3227.0 | +43.5 |
| 61 | 3188.2 | 2.54 | 3231.3 | +43.1 |
| 62 | 3196.9 | 31.75 | 3240.1 | +43.1 |
| 63 | 3206.8 | 32.45 | 3249.7 | +42.8 |
| 64 | 3209.2 | 27.98 | 3252.1 | +42.9 |
| 65 | 3210.7 | 8.34 | 3254.5 | +43.8 |
| 66 | 3226.4 | 7.40 | 3268.5 | +42.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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-hel1-9, 2026-09-22 19:48:33 → 2026-09-22 21:10:02, 4889 s, peak 5.53 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