naphthalene+CHO+CF3 C12H7F3O
B_2649ddf309 · SMILES O=Cc1cccc2cccc(C(F)(F)F)c12 · InChIKey HRSDRYKUTTWUQQ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1216 cm⁻¹ (8.2 µm), 222 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)
63 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 | 58.0 | 0.30 | 71.0 | +13.0 |
| 2 | 87.6 | 2.00 | 103.9 | +16.3 |
| 3 | 110.6 | 5.13 | 132.8 | +22.3 |
| 4 | 153.5 | 3.42 | 161.8 | +8.3 |
| 5 | 173.1 | 4.44 | 183.1 | +10.0 |
| 6 | 191.5 | 1.31 | 196.8 | +5.3 |
| 7 | 203.6 | 1.15 | 213.1 | +9.5 |
| 8 | 261.6 | 5.57 | 262.1 | +0.5 |
| 9 | 289.5 | 0.72 | 295.5 | +6.0 |
| 10 | 335.3 | 5.81 | 341.1 | +5.9 |
| 11 | 350.0 | 1.47 | 357.3 | +7.3 |
| 12 | 429.3 | 0.61 | 434.0 | +4.7 |
| 13 | 447.6 | 0.85 | 453.7 | +6.1 |
| 14 | 480.2 | 0.31 | 489.7 | +9.5 |
| 15 | 492.4 | 1.01 | 499.8 | +7.4 |
| 16 | 517.6 | 0.52 | 523.6 | +6.0 |
| 17 | 537.5 | 2.30 | 543.3 | +5.9 |
| 18 | 553.3 | 2.16 | 560.9 | +7.6 |
| 19 | 600.1 | 1.23 | 605.4 | +5.3 |
| 20 | 606.0 | 2.65 | 615.4 | +9.4 |
| 21 | 660.6 | 12.78 | 669.6 | +8.9 |
| 22 | 677.8 | 18.60 | 686.5 | +8.8 |
| 23 | 715.2 | 33.60 | 721.5 | +6.3 |
| 24 | 775.4 | 25.37 | 789.5 | +14.1 |
| 25 | 781.6 | 0.24 | 791.8 | +10.1 |
| 26 | 800.3 | 3.52 | 805.5 | +5.2 |
| 27 | 812.8 | 8.15 | 820.1 | +7.3 |
| 28 | 838.8 | 48.30 | 853.2 | +14.3 |
| 29 | 923.4 | 0.08 | 943.9 | +20.4 |
| 30 | 938.9 | 2.34 | 956.3 | +17.4 |
| 31 | 957.3 | 17.29 | 969.3 | +12.0 |
| 32 | 980.1 | 0.76 | 1008.6 | +28.6 |
| 33 | 991.2 | 1.55 | 1020.9 | +29.7 |
| 34 | 1018.5 | 2.51 | 1034.5 | +16.0 |
| 35 | 1064.0 | 32.53 | 1070.1 | +6.1 |
| 36 | 1108.2 | 80.24 | 1118.3 | +10.1 |
| 37 | 1122.3 | 31.71 | 1133.2 | +10.9 |
| 38 | 1169.5 | 146.52 | 1172.7 | +3.2 |
| 39 | 1182.9 | 44.39 | 1198.9 | +16.0 |
| 40 | 1197.6 | 5.19 | 1203.5 | +5.8 |
| 41 | 1215.5 | 222.25 | 1233.6 | +18.1 |
| 42 | 1229.3 | 45.59 | 1238.1 | +8.8 |
| 43 | 1247.3 | 3.25 | 1249.9 | +2.6 |
| 44 | 1261.9 | 10.04 | 1269.5 | +7.7 |
| 45 | 1319.3 | 190.69 | 1337.2 | +17.9 |
| 46 | 1383.3 | 10.53 | 1374.2 | -9.2 |
| 47 | 1394.5 | 16.64 | 1399.6 | +5.1 |
| 48 | 1416.4 | 13.99 | 1434.8 | +18.4 |
| 49 | 1456.3 | 0.54 | 1460.6 | +4.3 |
| 50 | 1480.4 | 3.64 | 1488.9 | +8.5 |
| 51 | 1507.5 | 4.63 | 1527.4 | +19.9 |
| 52 | 1560.8 | 33.13 | 1595.0 | +34.2 |
| 53 | 1630.4 | 24.68 | 1666.7 | +36.3 |
| 54 | 1653.3 | 5.89 | 1677.1 | +23.8 |
| 55 | 1668.8 | 3.36 | 1711.5 | +42.7 |
| 56 | 1809.7 | 207.23 | 1844.3 | +34.6 |
| 57 | 2906.5 | 144.71 | 2958.3 | +51.9 |
| 58 | 3179.3 | 6.15 | 3223.5 | +44.2 |
| 59 | 3187.6 | 0.96 | 3231.5 | +43.9 |
| 60 | 3191.9 | 9.13 | 3234.2 | +42.3 |
| 61 | 3211.6 | 16.00 | 3253.7 | +42.1 |
| 62 | 3214.5 | 20.55 | 3256.6 | +42.2 |
| 63 | 3231.5 | 3.91 | 3274.4 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 6 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-hel1-14, 2026-09-28 20:11:59 → 2026-09-28 21:44:48, 5569 s, peak 5.82 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