naphthalene+F+CONH2 C11H8FNO
B_143fbe99c5 · SMILES NC(=O)c1cc(F)cc2ccccc12 · InChIKey DWLLPVXLJJVOSW-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1781 cm⁻¹ (5.6 µm), 224 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)
60 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 | 67.3 | 6.51 | 95.7 | +28.5 |
| 2 | 94.9 | 1.30 | 111.9 | +17.1 |
| 3 | 133.4 | 1.58 | 146.8 | +13.5 |
| 4 | 185.0 | 5.71 | 194.7 | +9.7 |
| 5 | 196.4 | 0.93 | 209.6 | +13.3 |
| 6 | 271.1 | 0.02 | 276.2 | +5.1 |
| 7 | 311.1 | 2.75 | 323.0 | +11.9 |
| 8 | 363.8 | 4.45 | 368.6 | +4.8 |
| 9 | 369.8 | 4.30 | 382.1 | +12.3 |
| 10 | 398.8 | 190.21 | 427.3 | +28.5 |
| 11 | 435.9 | 2.22 | 444.3 | +8.4 |
| 12 | 455.8 | 7.52 | 462.3 | +6.5 |
| 13 | 483.1 | 6.33 | 490.5 | +7.5 |
| 14 | 505.9 | 3.33 | 516.2 | +10.2 |
| 15 | 533.3 | 6.14 | 546.2 | +12.9 |
| 16 | 592.8 | 7.04 | 602.7 | +9.9 |
| 17 | 594.7 | 20.65 | 610.1 | +15.4 |
| 18 | 625.9 | 15.15 | 636.8 | +10.9 |
| 19 | 646.8 | 14.64 | 657.5 | +10.8 |
| 20 | 675.4 | 17.60 | 685.2 | +9.8 |
| 21 | 745.3 | 6.24 | 757.0 | +11.6 |
| 22 | 770.4 | 23.52 | 780.6 | +10.3 |
| 23 | 779.3 | 1.02 | 791.6 | +12.3 |
| 24 | 806.1 | 18.45 | 823.8 | +17.7 |
| 25 | 870.6 | 25.43 | 886.8 | +16.2 |
| 26 | 877.4 | 1.01 | 891.9 | +14.5 |
| 27 | 888.7 | 21.99 | 911.8 | +23.1 |
| 28 | 905.7 | 1.90 | 929.6 | +23.9 |
| 29 | 967.4 | 2.36 | 989.7 | +22.3 |
| 30 | 979.2 | 16.95 | 999.7 | +20.5 |
| 31 | 999.3 | 0.20 | 1027.2 | +27.9 |
| 32 | 1026.6 | 14.43 | 1034.1 | +7.4 |
| 33 | 1063.7 | 1.97 | 1074.7 | +11.0 |
| 34 | 1107.4 | 6.34 | 1125.2 | +17.8 |
| 35 | 1159.8 | 6.60 | 1166.4 | +6.6 |
| 36 | 1186.8 | 5.70 | 1171.3 | -15.4 |
| 37 | 1203.1 | 21.89 | 1206.4 | +3.3 |
| 38 | 1223.1 | 0.60 | 1225.7 | +2.6 |
| 39 | 1266.0 | 88.78 | 1258.3 | -7.7 |
| 40 | 1301.8 | 55.48 | 1311.1 | +9.3 |
| 41 | 1360.1 | 162.84 | 1372.6 | +12.5 |
| 42 | 1393.5 | 28.61 | 1394.5 | +1.0 |
| 43 | 1407.0 | 12.80 | 1414.3 | +7.3 |
| 44 | 1428.7 | 48.57 | 1445.5 | +16.9 |
| 45 | 1474.9 | 4.46 | 1488.9 | +14.1 |
| 46 | 1502.9 | 15.02 | 1522.4 | +19.4 |
| 47 | 1562.5 | 17.82 | 1592.2 | +29.7 |
| 48 | 1633.4 | 9.44 | 1659.0 | +25.6 |
| 49 | 1639.3 | 142.38 | 1669.8 | +30.5 |
| 50 | 1664.6 | 71.49 | 1690.6 | +26.1 |
| 51 | 1680.8 | 43.01 | 1724.5 | +43.8 |
| 52 | 1780.8 | 224.41 | 1813.0 | +32.2 |
| 53 | 3182.2 | 1.00 | 3225.5 | +43.3 |
| 54 | 3193.9 | 18.95 | 3236.9 | +43.0 |
| 55 | 3207.9 | 28.21 | 3250.7 | +42.8 |
| 56 | 3215.6 | 4.77 | 3258.0 | +42.4 |
| 57 | 3224.6 | 0.85 | 3268.3 | +43.7 |
| 58 | 3255.3 | 3.76 | 3299.8 | +44.5 |
| 59 | 3577.9 | 43.87 | 3626.3 | +48.4 |
| 60 | 3701.2 | 27.99 | 3750.0 | +48.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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-hel1-16, 2026-09-27 01:44:47 → 2026-09-27 02:39:42, 3294 s, peak 4.5 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