naphthalene+NO2+CF3 C11H6F3NO2
B_0f2bb0d3e4 · SMILES O=[N+]([O-])c1cccc2cc(C(F)(F)F)ccc12 · InChIKey ADWGJVSENFAJPS-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
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1339 cm⁻¹ (7.5 µm), 352 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 | 36.0 | 0.01 | 63.7 | +27.7 |
| 2 | 52.1 | 0.57 | 76.8 | +24.7 |
| 3 | 66.8 | 1.37 | 120.1 | +53.3 |
| 4 | 116.8 | 1.08 | 135.3 | +18.5 |
| 5 | 134.0 | 1.84 | 145.0 | +11.0 |
| 6 | 198.3 | 0.69 | 210.7 | +12.5 |
| 7 | 216.5 | 0.27 | 225.0 | +8.5 |
| 8 | 225.0 | 0.16 | 236.8 | +11.7 |
| 9 | 281.9 | 5.06 | 288.6 | +6.7 |
| 10 | 347.1 | 0.25 | 358.2 | +11.1 |
| 11 | 366.4 | 0.48 | 374.7 | +8.3 |
| 12 | 376.5 | 0.41 | 383.3 | +6.8 |
| 13 | 405.8 | 1.35 | 418.0 | +12.2 |
| 14 | 438.1 | 3.61 | 444.9 | +6.9 |
| 15 | 496.3 | 7.60 | 504.1 | +7.8 |
| 16 | 500.6 | 0.14 | 508.5 | +7.9 |
| 17 | 540.8 | 4.31 | 547.8 | +6.9 |
| 18 | 550.4 | 6.97 | 558.1 | +7.7 |
| 19 | 575.9 | 1.98 | 584.8 | +8.9 |
| 20 | 588.3 | 1.68 | 593.8 | +5.5 |
| 21 | 626.8 | 13.12 | 634.1 | +7.3 |
| 22 | 674.5 | 0.59 | 685.2 | +10.8 |
| 23 | 681.9 | 1.94 | 688.5 | +6.5 |
| 24 | 738.6 | 14.39 | 744.2 | +5.6 |
| 25 | 752.0 | 10.56 | 773.9 | +21.9 |
| 26 | 767.2 | 10.85 | 781.9 | +14.7 |
| 27 | 803.5 | 21.35 | 815.9 | +12.4 |
| 28 | 828.2 | 19.82 | 842.6 | +14.4 |
| 29 | 852.1 | 20.50 | 864.7 | +12.6 |
| 30 | 857.1 | 9.98 | 867.0 | +9.9 |
| 31 | 919.1 | 35.77 | 929.9 | +10.9 |
| 32 | 919.6 | 35.58 | 940.9 | +21.3 |
| 33 | 958.0 | 2.37 | 981.7 | +23.7 |
| 34 | 984.2 | 0.44 | 1009.7 | +25.5 |
| 35 | 994.7 | 2.24 | 1023.5 | +28.8 |
| 36 | 1015.6 | 6.94 | 1029.9 | +14.3 |
| 37 | 1100.6 | 51.77 | 1108.7 | +8.1 |
| 38 | 1113.4 | 3.77 | 1120.4 | +7.0 |
| 39 | 1184.1 | 27.99 | 1179.3 | -4.8 |
| 40 | 1189.9 | 248.83 | 1198.4 | +8.5 |
| 41 | 1195.2 | 51.59 | 1214.9 | +19.7 |
| 42 | 1212.8 | 74.63 | 1217.4 | +4.7 |
| 43 | 1230.6 | 86.25 | 1238.5 | +7.9 |
| 44 | 1238.2 | 79.14 | 1243.3 | +5.1 |
| 45 | 1295.0 | 41.10 | 1299.8 | +4.9 |
| 46 | 1338.8 | 351.68 | 1351.5 | +12.6 |
| 47 | 1385.5 | 266.68 | 1394.4 | +8.9 |
| 48 | 1394.8 | 16.19 | 1413.6 | +18.8 |
| 49 | 1410.1 | 47.83 | 1419.7 | +9.6 |
| 50 | 1423.1 | 13.78 | 1438.5 | +15.4 |
| 51 | 1466.7 | 2.16 | 1482.5 | +15.8 |
| 52 | 1516.0 | 2.12 | 1532.9 | +16.9 |
| 53 | 1559.3 | 8.83 | 1590.0 | +30.6 |
| 54 | 1618.7 | 102.56 | 1646.8 | +28.1 |
| 55 | 1630.2 | 80.59 | 1659.5 | +29.3 |
| 56 | 1669.8 | 19.23 | 1699.1 | +29.3 |
| 57 | 1693.8 | 30.40 | 1738.7 | +44.9 |
| 58 | 3195.2 | 2.94 | 3237.9 | +42.7 |
| 59 | 3214.8 | 3.75 | 3256.9 | +42.1 |
| 60 | 3218.6 | 8.72 | 3260.4 | +41.8 |
| 61 | 3222.1 | 3.37 | 3265.4 | +43.3 |
| 62 | 3251.1 | 1.36 | 3293.7 | +42.6 |
| 63 | 3281.7 | 3.17 | 3324.8 | +43.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 39 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-26 05:21:53 → 2026-09-26 07:00:04, 5891 s, peak 5.98 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