naphthalene+F+CONH2 C11H8FNO
B_05e6c88b0b · SMILES NC(=O)c1cccc2c(F)cccc12 · InChIKey NNWMGBJWDACUQU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1778 cm⁻¹ (5.6 µm), 240 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 | 68.4 | 5.63 | 89.4 | +21.0 |
| 2 | 78.8 | 2.02 | 98.7 | +19.9 |
| 3 | 178.4 | 4.81 | 192.3 | +13.9 |
| 4 | 185.9 | 2.94 | 197.7 | +11.8 |
| 5 | 191.3 | 2.73 | 203.9 | +12.5 |
| 6 | 268.1 | 1.93 | 279.1 | +11.0 |
| 7 | 288.0 | 0.30 | 292.3 | +4.3 |
| 8 | 340.8 | 0.20 | 347.7 | +6.9 |
| 9 | 385.2 | 23.08 | 395.7 | +10.5 |
| 10 | 410.6 | 178.76 | 445.1 | +34.5 |
| 11 | 458.1 | 4.96 | 470.3 | +12.2 |
| 12 | 480.4 | 2.42 | 492.5 | +12.1 |
| 13 | 492.6 | 3.05 | 496.9 | +4.3 |
| 14 | 542.8 | 0.62 | 547.7 | +4.9 |
| 15 | 550.7 | 4.22 | 561.7 | +11.0 |
| 16 | 573.9 | 17.64 | 587.1 | +13.3 |
| 17 | 589.7 | 9.49 | 600.1 | +10.5 |
| 18 | 601.7 | 7.45 | 613.6 | +11.9 |
| 19 | 652.9 | 20.24 | 664.4 | +11.5 |
| 20 | 663.7 | 25.68 | 678.1 | +14.4 |
| 21 | 750.6 | 4.24 | 765.7 | +15.1 |
| 22 | 772.8 | 10.71 | 789.3 | +16.5 |
| 23 | 799.8 | 1.96 | 804.3 | +4.5 |
| 24 | 811.5 | 81.63 | 826.8 | +15.3 |
| 25 | 838.9 | 0.90 | 858.9 | +20.0 |
| 26 | 860.1 | 0.72 | 870.6 | +10.5 |
| 27 | 900.7 | 15.49 | 909.2 | +8.5 |
| 28 | 906.5 | 0.65 | 927.9 | +21.5 |
| 29 | 946.6 | 0.87 | 973.1 | +26.6 |
| 30 | 984.7 | 1.02 | 1016.2 | +31.6 |
| 31 | 988.5 | 1.01 | 1023.7 | +35.2 |
| 32 | 1080.8 | 7.85 | 1084.0 | +3.2 |
| 33 | 1095.1 | 3.17 | 1109.0 | +13.8 |
| 34 | 1113.5 | 7.92 | 1126.8 | +13.3 |
| 35 | 1143.0 | 12.36 | 1154.6 | +11.6 |
| 36 | 1193.1 | 3.60 | 1192.4 | -0.7 |
| 37 | 1206.0 | 6.39 | 1209.4 | +3.4 |
| 38 | 1240.8 | 5.64 | 1241.3 | +0.4 |
| 39 | 1255.9 | 4.69 | 1250.7 | -5.3 |
| 40 | 1289.5 | 76.68 | 1299.2 | +9.7 |
| 41 | 1353.8 | 235.65 | 1363.0 | +9.1 |
| 42 | 1384.7 | 36.31 | 1385.0 | +0.3 |
| 43 | 1406.0 | 4.26 | 1414.5 | +8.5 |
| 44 | 1453.0 | 9.89 | 1467.2 | +14.3 |
| 45 | 1459.9 | 17.12 | 1474.4 | +14.6 |
| 46 | 1511.4 | 28.91 | 1530.5 | +19.1 |
| 47 | 1561.6 | 7.91 | 1594.2 | +32.6 |
| 48 | 1632.1 | 39.98 | 1658.5 | +26.4 |
| 49 | 1639.1 | 128.36 | 1667.8 | +28.7 |
| 50 | 1652.5 | 40.10 | 1679.9 | +27.3 |
| 51 | 1686.2 | 11.32 | 1728.3 | +42.1 |
| 52 | 1778.1 | 239.62 | 1810.2 | +32.1 |
| 53 | 3194.4 | 6.66 | 3237.9 | +43.4 |
| 54 | 3200.5 | 12.64 | 3243.1 | +42.6 |
| 55 | 3209.1 | 10.68 | 3253.0 | +43.9 |
| 56 | 3225.9 | 6.39 | 3267.9 | +41.9 |
| 57 | 3228.2 | 8.28 | 3271.6 | +43.4 |
| 58 | 3261.9 | 3.89 | 3306.3 | +44.4 |
| 59 | 3576.8 | 41.86 | 3625.4 | +48.6 |
| 60 | 3699.8 | 26.12 | 3748.8 | +49.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-25 21:11:43 → 2026-09-25 22:09:45, 3482 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