naphthalene+F+COOH C11H7FO2
B_175a820023 · SMILES O=C(O)c1cccc2cccc(F)c12 · InChIKey BQLKWNFNGFWAMH-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
37 infrared-active bands (500–3500 cm⁻¹); the strongest at 1827 cm⁻¹ (5.5 µm), 342 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)
57 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 | 51.2 | 0.87 | 80.7 | +29.5 |
| 2 | 82.2 | 0.70 | 100.2 | +18.0 |
| 3 | 155.6 | 0.64 | 168.8 | +13.2 |
| 4 | 183.9 | 2.52 | 195.0 | +11.1 |
| 5 | 195.2 | 1.30 | 203.8 | +8.5 |
| 6 | 265.4 | 0.04 | 272.0 | +6.6 |
| 7 | 287.9 | 0.57 | 293.1 | +5.3 |
| 8 | 335.0 | 3.11 | 339.9 | +4.9 |
| 9 | 376.6 | 0.85 | 386.1 | +9.4 |
| 10 | 470.0 | 1.92 | 474.4 | +4.4 |
| 11 | 478.0 | 0.65 | 489.1 | +11.1 |
| 12 | 496.4 | 8.02 | 505.8 | +9.4 |
| 13 | 537.2 | 0.36 | 546.1 | +8.9 |
| 14 | 542.6 | 2.16 | 548.1 | +5.5 |
| 15 | 579.8 | 32.83 | 590.4 | +10.6 |
| 16 | 599.0 | 36.47 | 621.2 | +22.2 |
| 17 | 620.5 | 12.66 | 638.5 | +18.0 |
| 18 | 650.4 | 41.82 | 673.2 | +22.8 |
| 19 | 689.3 | 24.63 | 700.6 | +11.4 |
| 20 | 756.1 | 5.13 | 772.5 | +16.4 |
| 21 | 770.5 | 11.91 | 781.8 | +11.2 |
| 22 | 788.5 | 43.38 | 801.1 | +12.7 |
| 23 | 802.8 | 18.07 | 813.0 | +10.2 |
| 24 | 811.3 | 10.28 | 818.5 | +7.2 |
| 25 | 833.0 | 46.11 | 851.2 | +18.2 |
| 26 | 895.0 | 0.11 | 918.3 | +23.4 |
| 27 | 937.7 | 0.58 | 958.8 | +21.1 |
| 28 | 967.9 | 0.20 | 996.5 | +28.6 |
| 29 | 986.0 | 1.15 | 1006.7 | +20.6 |
| 30 | 995.7 | 6.11 | 1016.3 | +20.6 |
| 31 | 1057.8 | 10.56 | 1060.7 | +2.9 |
| 32 | 1106.0 | 16.24 | 1114.7 | +8.7 |
| 33 | 1117.6 | 34.08 | 1128.0 | +10.4 |
| 34 | 1177.8 | 97.18 | 1175.2 | -2.6 |
| 35 | 1198.8 | 14.31 | 1200.5 | +1.7 |
| 36 | 1207.8 | 111.98 | 1221.5 | +13.7 |
| 37 | 1249.6 | 8.84 | 1241.2 | -8.4 |
| 38 | 1258.8 | 48.43 | 1270.4 | +11.6 |
| 39 | 1293.3 | 42.41 | 1298.7 | +5.4 |
| 40 | 1377.3 | 47.23 | 1368.8 | -8.5 |
| 41 | 1398.8 | 52.68 | 1407.2 | +8.3 |
| 42 | 1403.2 | 30.79 | 1412.6 | +9.4 |
| 43 | 1424.6 | 9.01 | 1443.6 | +19.0 |
| 44 | 1479.5 | 0.60 | 1488.0 | +8.5 |
| 45 | 1513.9 | 41.39 | 1533.5 | +19.6 |
| 46 | 1564.7 | 40.98 | 1598.2 | +33.5 |
| 47 | 1633.4 | 4.44 | 1668.8 | +35.3 |
| 48 | 1653.5 | 4.59 | 1680.1 | +26.6 |
| 49 | 1683.5 | 14.74 | 1727.2 | +43.7 |
| 50 | 1827.1 | 341.51 | 1862.3 | +35.2 |
| 51 | 3187.8 | 1.38 | 3231.1 | +43.3 |
| 52 | 3192.3 | 2.88 | 3235.0 | +42.6 |
| 53 | 3206.0 | 13.31 | 3248.5 | +42.5 |
| 54 | 3209.8 | 23.70 | 3252.2 | +42.4 |
| 55 | 3220.3 | 8.88 | 3262.9 | +42.6 |
| 56 | 3227.1 | 4.55 | 3268.9 | +41.8 |
| 57 | 3681.4 | 61.22 | 3722.1 | +40.7 |
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: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-26 23:19:29 → 2026-09-27 00:15:48, 3378 s, peak 4.68 GB, deck 9e27bf8e9348
- 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