naphthalene+CF3+ethynyl C13H7F3
B_54db7d73cd · SMILES C#Cc1ccc2cccc(C(F)(F)F)c2c1 · InChIKey ZCNNNSRNWNMJLR-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 1175 cm⁻¹ (8.5 µm), 253 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 | 49.4 | 0.04 | 73.0 | +23.6 |
| 2 | 69.1 | 0.24 | 82.0 | +12.9 |
| 3 | 101.2 | 0.87 | 109.7 | +8.5 |
| 4 | 107.9 | 0.42 | 124.8 | +16.9 |
| 5 | 178.8 | 0.18 | 189.3 | +10.5 |
| 6 | 189.2 | 0.28 | 206.4 | +17.2 |
| 7 | 217.0 | 0.12 | 227.7 | +10.7 |
| 8 | 314.3 | 0.23 | 322.6 | +8.3 |
| 9 | 319.2 | 3.15 | 324.4 | +5.2 |
| 10 | 329.0 | 0.03 | 339.7 | +10.7 |
| 11 | 405.1 | 0.14 | 410.5 | +5.4 |
| 12 | 419.0 | 2.32 | 429.1 | +10.1 |
| 13 | 434.4 | 1.26 | 441.3 | +6.8 |
| 14 | 442.7 | 0.24 | 456.4 | +13.6 |
| 15 | 513.0 | 6.09 | 518.9 | +5.9 |
| 16 | 513.4 | 1.59 | 520.9 | +7.5 |
| 17 | 551.3 | 9.18 | 570.8 | +19.5 |
| 18 | 560.1 | 1.25 | 571.7 | +11.6 |
| 19 | 574.1 | 34.33 | 601.5 | +27.4 |
| 20 | 596.7 | 1.72 | 621.3 | +24.6 |
| 21 | 613.9 | 0.86 | 627.2 | +13.3 |
| 22 | 630.1 | 44.00 | 664.2 | +34.1 |
| 23 | 660.1 | 20.20 | 674.3 | +14.2 |
| 24 | 693.1 | 0.06 | 697.8 | +4.7 |
| 25 | 697.4 | 0.00 | 713.9 | +16.6 |
| 26 | 738.9 | 3.15 | 745.1 | +6.3 |
| 27 | 766.3 | 13.68 | 778.7 | +12.4 |
| 28 | 806.6 | 0.31 | 823.5 | +16.9 |
| 29 | 855.9 | 3.64 | 864.8 | +8.9 |
| 30 | 857.9 | 55.07 | 876.8 | +18.9 |
| 31 | 898.3 | 4.52 | 916.0 | +17.6 |
| 32 | 907.4 | 6.95 | 922.4 | +15.0 |
| 33 | 940.1 | 0.70 | 970.5 | +30.3 |
| 34 | 972.1 | 0.31 | 1006.7 | +34.7 |
| 35 | 987.4 | 1.82 | 1017.8 | +30.5 |
| 36 | 1008.8 | 24.46 | 1019.2 | +10.4 |
| 37 | 1095.6 | 22.36 | 1104.3 | +8.7 |
| 38 | 1157.5 | 66.36 | 1167.3 | +9.8 |
| 39 | 1175.5 | 252.62 | 1177.4 | +2.0 |
| 40 | 1186.7 | 16.53 | 1201.0 | +14.3 |
| 41 | 1193.4 | 72.20 | 1209.0 | +15.5 |
| 42 | 1205.2 | 71.25 | 1212.0 | +6.8 |
| 43 | 1241.8 | 22.12 | 1247.2 | +5.5 |
| 44 | 1261.7 | 31.79 | 1274.5 | +12.8 |
| 45 | 1300.1 | 94.96 | 1308.5 | +8.4 |
| 46 | 1339.7 | 165.78 | 1359.7 | +20.0 |
| 47 | 1371.9 | 9.43 | 1371.3 | -0.6 |
| 48 | 1414.0 | 4.37 | 1420.2 | +6.2 |
| 49 | 1430.3 | 4.78 | 1432.7 | +2.5 |
| 50 | 1485.0 | 11.02 | 1507.9 | +22.9 |
| 51 | 1501.0 | 1.44 | 1518.5 | +17.4 |
| 52 | 1550.3 | 16.98 | 1578.4 | +28.1 |
| 53 | 1630.1 | 13.96 | 1664.7 | +34.6 |
| 54 | 1660.4 | 5.89 | 1689.0 | +28.6 |
| 55 | 1679.7 | 8.31 | 1727.0 | +47.3 |
| 56 | 2226.7 | 0.16 | 2266.0 | +39.3 |
| 57 | 3185.8 | 0.03 | 3229.7 | +44.0 |
| 58 | 3189.5 | 12.14 | 3231.9 | +42.4 |
| 59 | 3209.8 | 18.99 | 3252.2 | +42.4 |
| 60 | 3218.6 | 10.23 | 3261.1 | +42.5 |
| 61 | 3236.8 | 4.29 | 3280.4 | +43.6 |
| 62 | 3254.7 | 0.60 | 3298.7 | +44.0 |
| 63 | 3494.4 | 90.71 | 3528.7 | +34.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-30 13:09:27 → 2026-09-30 14:34:09, 5081 s, peak 5.48 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