naphthalene+CF3+CF3 C12H6F6
B_00bee51dac · SMILES FC(F)(F)c1ccc2cc(C(F)(F)F)ccc2c1 · InChIKey XRFZRDCUMZCBDF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
20 infrared-active bands (500–3500 cm⁻¹); the strongest at 1339 cm⁻¹ (7.5 µm), 653 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 | 16.6 | 0.00 | 54.1 | +37.6 |
| 2 | 20.9 | 0.00 | 55.9 | +35.0 |
| 3 | 49.1 | 0.56 | 66.0 | +16.9 |
| 4 | 110.3 | 1.51 | 116.5 | +6.2 |
| 5 | 123.0 | 0.00 | 135.7 | +12.7 |
| 6 | 180.3 | 0.88 | 186.4 | +6.0 |
| 7 | 181.3 | 0.00 | 187.1 | +5.7 |
| 8 | 210.5 | 0.10 | 219.9 | +9.4 |
| 9 | 219.4 | 0.00 | 221.7 | +2.3 |
| 10 | 318.3 | 2.20 | 323.1 | +4.8 |
| 11 | 329.6 | 0.00 | 336.5 | +7.0 |
| 12 | 368.6 | 14.94 | 371.8 | +3.2 |
| 13 | 397.1 | 0.00 | 401.7 | +4.6 |
| 14 | 405.4 | 0.00 | 417.1 | +11.8 |
| 15 | 423.0 | 0.30 | 430.9 | +7.9 |
| 16 | 453.9 | 5.15 | 458.5 | +4.6 |
| 17 | 497.0 | 9.61 | 502.9 | +5.9 |
| 18 | 507.8 | 0.00 | 514.4 | +6.5 |
| 19 | 530.5 | 0.00 | 533.6 | +3.1 |
| 20 | 548.4 | 1.28 | 556.3 | +7.9 |
| 21 | 569.8 | 0.00 | 575.3 | +5.5 |
| 22 | 584.2 | 0.46 | 588.6 | +4.4 |
| 23 | 637.8 | 0.00 | 642.8 | +5.0 |
| 24 | 641.5 | 0.00 | 647.6 | +6.1 |
| 25 | 654.4 | 2.95 | 656.9 | +2.6 |
| 26 | 705.7 | 5.34 | 719.1 | +13.3 |
| 27 | 728.5 | 37.92 | 733.6 | +5.1 |
| 28 | 764.4 | 0.01 | 770.3 | +5.9 |
| 29 | 779.6 | 0.00 | 795.6 | +16.0 |
| 30 | 816.2 | 0.00 | 824.5 | +8.4 |
| 31 | 830.5 | 0.00 | 841.6 | +11.1 |
| 32 | 832.6 | 29.80 | 844.5 | +11.9 |
| 33 | 910.3 | 56.72 | 917.1 | +6.7 |
| 34 | 924.3 | 0.00 | 945.3 | +21.0 |
| 35 | 928.6 | 46.11 | 947.3 | +18.7 |
| 36 | 968.2 | 0.02 | 978.8 | +10.6 |
| 37 | 969.2 | 4.80 | 993.5 | +24.4 |
| 38 | 971.0 | 0.12 | 998.2 | +27.2 |
| 39 | 1088.2 | 140.65 | 1095.4 | +7.1 |
| 40 | 1093.3 | 0.02 | 1103.3 | +10.0 |
| 41 | 1172.3 | 65.41 | 1164.6 | -7.7 |
| 42 | 1185.5 | 0.05 | 1192.9 | +7.4 |
| 43 | 1186.3 | 511.68 | 1195.5 | +9.2 |
| 44 | 1191.2 | 0.63 | 1210.6 | +19.4 |
| 45 | 1209.0 | 254.01 | 1211.4 | +2.4 |
| 46 | 1216.4 | 0.93 | 1235.5 | +19.1 |
| 47 | 1226.5 | 278.68 | 1240.8 | +14.2 |
| 48 | 1267.0 | 0.02 | 1272.0 | +5.0 |
| 49 | 1298.2 | 43.40 | 1304.8 | +6.6 |
| 50 | 1339.3 | 652.52 | 1351.3 | +12.0 |
| 51 | 1346.0 | 0.88 | 1369.6 | +23.5 |
| 52 | 1385.7 | 25.51 | 1391.0 | +5.4 |
| 53 | 1429.1 | 0.00 | 1435.6 | +6.5 |
| 54 | 1437.5 | 54.80 | 1436.0 | -1.6 |
| 55 | 1454.4 | 0.00 | 1472.5 | +18.0 |
| 56 | 1539.9 | 0.00 | 1561.2 | +21.3 |
| 57 | 1558.0 | 5.33 | 1585.9 | +27.9 |
| 58 | 1633.3 | 0.00 | 1664.4 | +31.1 |
| 59 | 1675.8 | 20.41 | 1705.0 | +29.3 |
| 60 | 1698.5 | 0.00 | 1745.9 | +47.4 |
| 61 | 3194.1 | 9.38 | 3236.7 | +42.6 |
| 62 | 3194.2 | 0.49 | 3237.2 | +42.9 |
| 63 | 3218.0 | 11.98 | 3260.3 | +42.4 |
| 64 | 3218.4 | 0.61 | 3261.0 | +42.6 |
| 65 | 3220.3 | 3.54 | 3263.8 | +43.4 |
| 66 | 3221.4 | 0.33 | 3264.2 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 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-hel1-14, 2026-09-27 07:56:54 → 2026-09-27 09:42:17, 6322 s, peak 6.19 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