naphthalene+CH3+CF3 C12H9F3
B_3638ab2de7 · SMILES Cc1ccc2ccccc2c1C(F)(F)F · InChIKey QJFQFTLZVOINSD-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1163 cm⁻¹ (8.6 µm), 247 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)
66 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 | 46.9 | 0.04 | 68.3 | +21.4 |
| 2 | 75.8 | 0.19 | 94.6 | +18.7 |
| 3 | 111.0 | 0.45 | 122.7 | +11.7 |
| 4 | 187.6 | 2.03 | 193.8 | +6.2 |
| 5 | 190.4 | 0.41 | 200.0 | +9.5 |
| 6 | 220.2 | 0.31 | 214.8 | -5.4 |
| 7 | 263.3 | 0.01 | 272.3 | +9.1 |
| 8 | 305.0 | 3.22 | 306.6 | +1.6 |
| 9 | 313.7 | 0.17 | 320.7 | +7.0 |
| 10 | 351.9 | 0.21 | 351.7 | -0.3 |
| 11 | 361.1 | 0.97 | 368.9 | +7.8 |
| 12 | 435.4 | 0.36 | 439.8 | +4.3 |
| 13 | 436.6 | 1.24 | 446.1 | +9.4 |
| 14 | 500.4 | 1.55 | 505.4 | +5.0 |
| 15 | 514.9 | 4.63 | 523.1 | +8.2 |
| 16 | 523.7 | 1.57 | 532.3 | +8.6 |
| 17 | 541.5 | 0.79 | 545.8 | +4.3 |
| 18 | 578.0 | 3.59 | 584.2 | +6.2 |
| 19 | 601.0 | 0.55 | 611.5 | +10.5 |
| 20 | 655.3 | 8.18 | 658.9 | +3.6 |
| 21 | 687.6 | 4.51 | 702.6 | +15.0 |
| 22 | 718.2 | 9.54 | 723.6 | +5.5 |
| 23 | 743.1 | 1.41 | 748.7 | +5.5 |
| 24 | 758.2 | 12.49 | 767.1 | +8.9 |
| 25 | 794.6 | 8.67 | 810.8 | +16.3 |
| 26 | 832.8 | 28.51 | 844.8 | +12.0 |
| 27 | 851.8 | 1.17 | 859.2 | +7.4 |
| 28 | 881.6 | 7.25 | 899.1 | +17.6 |
| 29 | 926.4 | 7.03 | 934.5 | +8.0 |
| 30 | 954.8 | 0.01 | 985.7 | +30.9 |
| 31 | 974.5 | 0.10 | 1003.4 | +29.0 |
| 32 | 992.1 | 0.89 | 1010.7 | +18.6 |
| 33 | 1003.5 | 24.79 | 1021.5 | +17.9 |
| 34 | 1060.4 | 9.33 | 1067.0 | +6.6 |
| 35 | 1072.3 | 0.09 | 1076.6 | +4.4 |
| 36 | 1074.9 | 11.68 | 1080.8 | +5.9 |
| 37 | 1160.6 | 65.88 | 1166.0 | +5.4 |
| 38 | 1163.4 | 247.10 | 1170.3 | +6.9 |
| 39 | 1186.5 | 133.48 | 1188.8 | +2.3 |
| 40 | 1192.7 | 20.41 | 1204.6 | +11.9 |
| 41 | 1205.7 | 1.13 | 1208.1 | +2.4 |
| 42 | 1236.5 | 7.20 | 1235.1 | -1.4 |
| 43 | 1266.7 | 60.71 | 1272.4 | +5.7 |
| 44 | 1281.0 | 143.52 | 1293.6 | +12.6 |
| 45 | 1326.6 | 37.49 | 1339.1 | +12.5 |
| 46 | 1382.6 | 37.91 | 1385.9 | +3.2 |
| 47 | 1408.4 | 1.24 | 1414.8 | +6.4 |
| 48 | 1431.1 | 30.00 | 1440.1 | +9.0 |
| 49 | 1448.7 | 0.63 | 1457.8 | +9.1 |
| 50 | 1475.6 | 13.53 | 1488.9 | +13.3 |
| 51 | 1520.7 | 6.39 | 1526.8 | +6.1 |
| 52 | 1524.2 | 5.20 | 1531.0 | +6.8 |
| 53 | 1531.2 | 7.76 | 1539.3 | +8.2 |
| 54 | 1566.5 | 23.55 | 1591.8 | +25.3 |
| 55 | 1623.3 | 4.55 | 1657.8 | +34.5 |
| 56 | 1661.3 | 12.93 | 1688.5 | +27.2 |
| 57 | 1681.4 | 6.62 | 1725.0 | +43.5 |
| 58 | 3069.7 | 24.72 | 3104.7 | +35.1 |
| 59 | 3134.7 | 10.45 | 3185.1 | +50.4 |
| 60 | 3138.2 | 16.95 | 3186.3 | +48.1 |
| 61 | 3180.3 | 1.05 | 3224.4 | +44.1 |
| 62 | 3183.3 | 4.53 | 3226.1 | +42.8 |
| 63 | 3193.3 | 16.36 | 3236.1 | +42.9 |
| 64 | 3201.3 | 28.02 | 3245.1 | +43.9 |
| 65 | 3209.7 | 28.15 | 3251.8 | +42.1 |
| 66 | 3263.7 | 3.49 | 3307.0 | +43.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 13 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-hel1-21, 2026-09-29 07:48:29 → 2026-09-29 09:03:21, 4491 s, peak 5.42 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