naphthalene+F+CONH2 C11H8FNO
B_05870cf0d0 · SMILES NC(=O)c1cc2ccccc2cc1F · InChIKey MKENBMIEXDWEQI-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1801 cm⁻¹ (5.6 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)
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 | 55.8 | 6.33 | 89.3 | +33.5 |
| 2 | 81.3 | 1.76 | 98.5 | +17.2 |
| 3 | 125.8 | 0.04 | 137.2 | +11.4 |
| 4 | 156.3 | 1.45 | 165.2 | +8.9 |
| 5 | 218.7 | 4.00 | 231.6 | +12.9 |
| 6 | 281.2 | 0.06 | 286.4 | +5.2 |
| 7 | 304.4 | 2.75 | 315.9 | +11.5 |
| 8 | 325.6 | 0.19 | 329.9 | +4.3 |
| 9 | 386.5 | 5.61 | 395.7 | +9.3 |
| 10 | 406.9 | 163.94 | 431.7 | +24.8 |
| 11 | 426.5 | 4.31 | 444.6 | +18.0 |
| 12 | 455.5 | 9.48 | 466.7 | +11.3 |
| 13 | 493.7 | 6.67 | 498.8 | +5.2 |
| 14 | 522.7 | 12.24 | 538.0 | +15.3 |
| 15 | 548.6 | 10.85 | 561.2 | +12.6 |
| 16 | 571.0 | 32.89 | 587.1 | +16.1 |
| 17 | 591.7 | 11.96 | 603.0 | +11.3 |
| 18 | 637.2 | 3.39 | 639.9 | +2.7 |
| 19 | 664.3 | 12.67 | 678.5 | +14.2 |
| 20 | 706.8 | 18.65 | 720.5 | +13.7 |
| 21 | 755.2 | 7.95 | 762.9 | +7.7 |
| 22 | 766.0 | 22.90 | 776.1 | +10.1 |
| 23 | 768.8 | 0.31 | 782.8 | +14.1 |
| 24 | 781.8 | 22.61 | 799.4 | +17.6 |
| 25 | 830.3 | 2.83 | 840.2 | +9.9 |
| 26 | 862.3 | 9.48 | 876.1 | +13.8 |
| 27 | 889.3 | 21.56 | 907.0 | +17.8 |
| 28 | 922.2 | 6.47 | 929.6 | +7.4 |
| 29 | 929.0 | 7.96 | 946.5 | +17.5 |
| 30 | 960.6 | 5.87 | 991.2 | +30.6 |
| 31 | 992.5 | 0.01 | 1023.1 | +30.6 |
| 32 | 1050.5 | 2.31 | 1059.2 | +8.7 |
| 33 | 1084.1 | 19.04 | 1098.3 | +14.2 |
| 34 | 1113.2 | 11.46 | 1132.8 | +19.6 |
| 35 | 1169.8 | 5.49 | 1159.8 | -10.0 |
| 36 | 1187.9 | 3.88 | 1178.4 | -9.5 |
| 37 | 1201.3 | 19.26 | 1203.5 | +2.3 |
| 38 | 1257.5 | 39.02 | 1252.8 | -4.7 |
| 39 | 1291.0 | 44.83 | 1291.0 | -0.0 |
| 40 | 1293.7 | 3.14 | 1300.8 | +7.0 |
| 41 | 1365.0 | 136.70 | 1376.7 | +11.7 |
| 42 | 1369.4 | 108.94 | 1389.7 | +20.4 |
| 43 | 1411.8 | 10.31 | 1405.2 | -6.5 |
| 44 | 1421.0 | 1.37 | 1425.4 | +4.4 |
| 45 | 1494.4 | 20.22 | 1511.9 | +17.6 |
| 46 | 1515.0 | 31.74 | 1533.9 | +19.0 |
| 47 | 1556.8 | 21.39 | 1587.1 | +30.3 |
| 48 | 1622.4 | 1.71 | 1653.7 | +31.3 |
| 49 | 1640.8 | 143.40 | 1662.4 | +21.6 |
| 50 | 1663.4 | 25.21 | 1691.4 | +28.0 |
| 51 | 1689.0 | 51.17 | 1736.0 | +47.0 |
| 52 | 1801.2 | 341.67 | 1834.8 | +33.6 |
| 53 | 3181.0 | 3.37 | 3224.2 | +43.2 |
| 54 | 3186.1 | 0.40 | 3229.5 | +43.4 |
| 55 | 3195.1 | 2.13 | 3239.5 | +44.4 |
| 56 | 3199.1 | 29.48 | 3242.0 | +42.8 |
| 57 | 3211.5 | 27.89 | 3254.1 | +42.5 |
| 58 | 3214.4 | 3.28 | 3257.1 | +42.6 |
| 59 | 3573.4 | 40.42 | 3622.0 | +48.6 |
| 60 | 3695.6 | 24.73 | 3744.5 | +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, 2026-09-25 19:33:21 → 2026-09-25 20:29:27, 3366 s, peak 4.45 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