naphthalene+CF3+CF3 C12H6F6
B_53ecda5a90 · SMILES FC(F)(F)c1ccc2ccc(C(F)(F)F)cc2c1 · InChIKey NECSYAABXZTONJ-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
29 infrared-active bands (500–3500 cm⁻¹); the strongest at 1187 cm⁻¹ (8.4 µm), 505 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 | 32.6 | 0.01 | 59.9 | +27.3 |
| 2 | 32.9 | 0.37 | 64.5 | +31.7 |
| 3 | 77.3 | 0.04 | 92.1 | +14.8 |
| 4 | 90.5 | 0.00 | 100.7 | +10.2 |
| 5 | 102.1 | 0.97 | 108.3 | +6.2 |
| 6 | 185.7 | 0.02 | 192.0 | +6.3 |
| 7 | 200.4 | 0.64 | 207.1 | +6.7 |
| 8 | 201.7 | 0.05 | 212.8 | +11.1 |
| 9 | 240.4 | 0.94 | 242.8 | +2.3 |
| 10 | 322.4 | 6.88 | 324.3 | +2.0 |
| 11 | 323.5 | 0.08 | 328.8 | +5.3 |
| 12 | 356.1 | 0.87 | 365.0 | +8.8 |
| 13 | 365.1 | 0.04 | 372.8 | +7.6 |
| 14 | 397.9 | 1.00 | 402.2 | +4.3 |
| 15 | 436.4 | 0.27 | 445.4 | +8.9 |
| 16 | 455.1 | 4.98 | 459.3 | +4.2 |
| 17 | 491.7 | 6.02 | 496.3 | +4.5 |
| 18 | 513.8 | 4.12 | 521.0 | +7.2 |
| 19 | 548.8 | 0.05 | 556.6 | +7.8 |
| 20 | 567.0 | 4.93 | 572.1 | +5.1 |
| 21 | 582.3 | 2.40 | 587.4 | +5.2 |
| 22 | 593.6 | 2.73 | 596.6 | +3.1 |
| 23 | 609.1 | 33.65 | 614.4 | +5.2 |
| 24 | 653.5 | 0.78 | 656.2 | +2.7 |
| 25 | 659.0 | 4.73 | 668.2 | +9.2 |
| 26 | 685.1 | 0.88 | 694.7 | +9.6 |
| 27 | 731.7 | 4.19 | 737.1 | +5.4 |
| 28 | 763.6 | 4.29 | 769.9 | +6.3 |
| 29 | 780.2 | 0.11 | 795.0 | +14.8 |
| 30 | 790.6 | 0.56 | 798.4 | +7.8 |
| 31 | 815.5 | 0.44 | 827.9 | +12.3 |
| 32 | 865.3 | 48.51 | 878.7 | +13.5 |
| 33 | 903.9 | 0.03 | 920.8 | +16.9 |
| 34 | 930.8 | 5.36 | 937.9 | +7.0 |
| 35 | 945.7 | 31.83 | 965.4 | +19.7 |
| 36 | 963.0 | 2.43 | 973.1 | +10.1 |
| 37 | 966.3 | 27.76 | 990.1 | +23.8 |
| 38 | 975.3 | 1.14 | 1003.6 | +28.3 |
| 39 | 1090.8 | 39.64 | 1099.2 | +8.4 |
| 40 | 1091.7 | 112.69 | 1099.9 | +8.2 |
| 41 | 1172.0 | 73.04 | 1169.9 | -2.2 |
| 42 | 1185.0 | 0.92 | 1175.1 | -9.9 |
| 43 | 1186.9 | 505.41 | 1206.6 | +19.8 |
| 44 | 1190.3 | 46.99 | 1211.6 | +21.3 |
| 45 | 1206.2 | 165.36 | 1211.7 | +5.5 |
| 46 | 1218.5 | 173.67 | 1236.7 | +18.1 |
| 47 | 1232.1 | 166.16 | 1239.0 | +7.0 |
| 48 | 1272.7 | 41.03 | 1277.1 | +4.5 |
| 49 | 1294.8 | 1.38 | 1305.1 | +10.2 |
| 50 | 1331.4 | 124.18 | 1350.8 | +19.4 |
| 51 | 1341.1 | 429.31 | 1353.5 | +12.4 |
| 52 | 1382.9 | 62.52 | 1391.5 | +8.7 |
| 53 | 1429.3 | 4.21 | 1428.3 | -1.0 |
| 54 | 1434.3 | 17.25 | 1435.9 | +1.6 |
| 55 | 1481.3 | 60.09 | 1505.5 | +24.2 |
| 56 | 1514.3 | 9.64 | 1530.9 | +16.5 |
| 57 | 1568.2 | 0.70 | 1596.1 | +27.9 |
| 58 | 1632.4 | 0.40 | 1662.8 | +30.4 |
| 59 | 1675.9 | 1.78 | 1705.1 | +29.2 |
| 60 | 1698.2 | 18.20 | 1745.5 | +47.3 |
| 61 | 3192.0 | 0.05 | 3235.6 | +43.6 |
| 62 | 3195.1 | 11.81 | 3237.3 | +42.1 |
| 63 | 3217.8 | 2.96 | 3260.2 | +42.4 |
| 64 | 3218.4 | 5.74 | 3260.8 | +42.4 |
| 65 | 3218.6 | 5.33 | 3262.6 | +44.0 |
| 66 | 3220.5 | 2.06 | 3263.3 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 17 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, 2026-09-29 15:42:38 → 2026-09-29 17:17:14, 5675 s, peak 6.05 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