naphthalene+CF3+CF3 C12H6F6
B_5e68f14216 · SMILES FC(F)(F)c1cccc2c(C(F)(F)F)cccc12 · InChIKey NDOXVODDBXKVLS-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
19 infrared-active bands (500–3500 cm⁻¹); the strongest at 1176 cm⁻¹ (8.5 µm), 500 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 | 11.5 | 0.00 | 50.0 | +38.6 |
| 2 | 43.5 | 0.85 | 70.2 | +26.7 |
| 3 | 48.2 | 0.00 | 76.9 | +28.8 |
| 4 | 119.3 | 0.00 | 133.5 | +14.2 |
| 5 | 137.3 | 2.81 | 144.2 | +6.9 |
| 6 | 170.9 | 0.00 | 174.4 | +3.4 |
| 7 | 174.0 | 1.21 | 191.3 | +17.2 |
| 8 | 202.4 | 0.00 | 211.2 | +8.8 |
| 9 | 294.6 | 0.00 | 301.6 | +7.0 |
| 10 | 304.8 | 0.00 | 313.7 | +9.0 |
| 11 | 324.5 | 0.68 | 330.1 | +5.6 |
| 12 | 350.2 | 0.00 | 354.8 | +4.6 |
| 13 | 357.7 | 8.86 | 360.8 | +3.1 |
| 14 | 362.7 | 0.91 | 365.1 | +2.3 |
| 15 | 472.5 | 2.84 | 478.2 | +5.7 |
| 16 | 476.9 | 0.02 | 486.2 | +9.3 |
| 17 | 480.6 | 0.00 | 491.4 | +10.8 |
| 18 | 511.5 | 0.01 | 516.1 | +4.6 |
| 19 | 520.9 | 4.87 | 526.1 | +5.2 |
| 20 | 552.6 | 0.03 | 557.1 | +4.5 |
| 21 | 589.5 | 1.27 | 600.4 | +10.8 |
| 22 | 597.1 | 6.69 | 601.7 | +4.5 |
| 23 | 602.0 | 0.00 | 607.4 | +5.5 |
| 24 | 615.5 | 0.00 | 624.6 | +9.2 |
| 25 | 674.4 | 48.45 | 679.7 | +5.3 |
| 26 | 708.1 | 0.02 | 722.6 | +14.5 |
| 27 | 723.0 | 0.02 | 729.7 | +6.8 |
| 28 | 747.3 | 0.00 | 752.2 | +5.0 |
| 29 | 801.5 | 0.88 | 806.0 | +4.5 |
| 30 | 812.3 | 64.67 | 821.0 | +8.7 |
| 31 | 826.1 | 5.93 | 832.4 | +6.3 |
| 32 | 839.7 | 0.00 | 853.9 | +14.2 |
| 33 | 860.0 | 0.00 | 867.3 | +7.3 |
| 34 | 937.5 | 14.39 | 963.4 | +25.9 |
| 35 | 938.5 | 0.04 | 963.8 | +25.3 |
| 36 | 985.6 | 0.07 | 1014.8 | +29.2 |
| 37 | 988.4 | 0.00 | 1016.6 | +28.1 |
| 38 | 1026.8 | 0.01 | 1036.0 | +9.2 |
| 39 | 1087.7 | 59.33 | 1089.8 | +2.1 |
| 40 | 1123.0 | 0.01 | 1135.8 | +12.8 |
| 41 | 1159.8 | 263.91 | 1169.4 | +9.6 |
| 42 | 1173.3 | 0.61 | 1193.7 | +20.4 |
| 43 | 1175.6 | 499.80 | 1198.5 | +22.9 |
| 44 | 1191.2 | 0.46 | 1200.8 | +9.6 |
| 45 | 1193.8 | 293.95 | 1203.4 | +9.6 |
| 46 | 1221.3 | 0.08 | 1236.7 | +15.4 |
| 47 | 1230.7 | 34.05 | 1239.3 | +8.6 |
| 48 | 1248.3 | 0.00 | 1258.2 | +9.9 |
| 49 | 1282.5 | 127.03 | 1280.8 | -1.7 |
| 50 | 1328.8 | 1.78 | 1357.3 | +28.5 |
| 51 | 1336.9 | 395.56 | 1360.3 | +23.4 |
| 52 | 1392.7 | 19.89 | 1382.9 | -9.8 |
| 53 | 1401.8 | 0.03 | 1409.7 | +7.9 |
| 54 | 1465.1 | 28.67 | 1476.0 | +10.9 |
| 55 | 1472.0 | 0.10 | 1487.1 | +15.1 |
| 56 | 1519.7 | 0.00 | 1536.5 | +16.8 |
| 57 | 1568.5 | 51.77 | 1599.4 | +30.9 |
| 58 | 1646.7 | 0.00 | 1682.4 | +35.7 |
| 59 | 1666.0 | 0.03 | 1691.0 | +25.1 |
| 60 | 1679.5 | 0.00 | 1721.5 | +42.0 |
| 61 | 3205.6 | 16.84 | 3247.7 | +42.1 |
| 62 | 3206.0 | 0.43 | 3248.1 | +42.1 |
| 63 | 3237.3 | 0.50 | 3280.7 | +43.4 |
| 64 | 3238.2 | 4.07 | 3281.5 | +43.3 |
| 65 | 3252.0 | 3.62 | 3295.1 | +43.1 |
| 66 | 3252.7 | 1.91 | 3295.7 | +43.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 35 cm⁻¹; wb97x max |Δω| 11 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-hel1-18, 2026-09-30 05:48:47 → 2026-09-30 07:22:47, 5639 s, peak 6.36 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