naphthalene+OCH3+CF3 C12H9F3O
B_5fdd3e3bba · SMILES COc1cccc2cc(C(F)(F)F)ccc12 · InChIKey SNUBEQPSQKZTRR-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
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1339 cm⁻¹ (7.5 µm), 369 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)
69 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 | 35.4 | 0.00 | 63.8 | +28.4 |
| 2 | 61.7 | 0.70 | 73.2 | +11.5 |
| 3 | 102.8 | 3.22 | 117.5 | +14.7 |
| 4 | 131.0 | 0.02 | 137.8 | +6.9 |
| 5 | 139.7 | 2.34 | 152.6 | +12.9 |
| 6 | 201.4 | 0.02 | 211.0 | +9.6 |
| 7 | 215.5 | 1.93 | 221.6 | +6.1 |
| 8 | 239.3 | 0.16 | 244.7 | +5.4 |
| 9 | 272.0 | 4.43 | 276.6 | +4.6 |
| 10 | 293.1 | 0.04 | 301.6 | +8.5 |
| 11 | 332.8 | 0.79 | 339.4 | +6.6 |
| 12 | 371.5 | 0.40 | 379.4 | +7.9 |
| 13 | 410.2 | 0.99 | 414.4 | +4.2 |
| 14 | 435.3 | 1.85 | 445.6 | +10.3 |
| 15 | 480.6 | 0.93 | 484.7 | +4.1 |
| 16 | 500.3 | 0.13 | 510.0 | +9.7 |
| 17 | 517.8 | 3.63 | 522.3 | +4.6 |
| 18 | 563.6 | 3.74 | 568.8 | +5.2 |
| 19 | 564.4 | 6.69 | 573.8 | +9.4 |
| 20 | 587.2 | 1.68 | 591.8 | +4.6 |
| 21 | 626.9 | 2.33 | 639.1 | +12.2 |
| 22 | 636.3 | 12.17 | 641.2 | +4.9 |
| 23 | 679.9 | 1.36 | 692.9 | +13.0 |
| 24 | 736.5 | 14.82 | 741.6 | +5.1 |
| 25 | 740.6 | 5.73 | 747.9 | +7.3 |
| 26 | 763.9 | 15.33 | 777.1 | +13.2 |
| 27 | 804.5 | 31.74 | 821.4 | +16.9 |
| 28 | 839.0 | 7.84 | 844.4 | +5.4 |
| 29 | 843.6 | 16.67 | 861.8 | +18.2 |
| 30 | 871.7 | 6.73 | 892.0 | +20.3 |
| 31 | 920.0 | 32.64 | 928.5 | +8.6 |
| 32 | 925.4 | 20.08 | 944.2 | +18.8 |
| 33 | 967.7 | 1.91 | 1000.6 | +32.9 |
| 34 | 970.3 | 0.22 | 1003.2 | +32.9 |
| 35 | 1020.8 | 2.31 | 1033.0 | +12.2 |
| 36 | 1092.4 | 23.91 | 1099.7 | +7.3 |
| 37 | 1105.0 | 25.94 | 1109.6 | +4.5 |
| 38 | 1143.6 | 150.56 | 1150.2 | +6.6 |
| 39 | 1181.4 | 251.00 | 1188.9 | +7.6 |
| 40 | 1185.7 | 0.56 | 1193.2 | +7.5 |
| 41 | 1189.9 | 56.64 | 1206.4 | +16.5 |
| 42 | 1207.0 | 91.67 | 1209.2 | +2.2 |
| 43 | 1213.8 | 74.94 | 1216.9 | +3.0 |
| 44 | 1225.6 | 47.94 | 1231.1 | +5.5 |
| 45 | 1238.7 | 49.44 | 1240.5 | +1.8 |
| 46 | 1282.5 | 19.00 | 1286.5 | +4.0 |
| 47 | 1310.5 | 131.43 | 1317.6 | +7.1 |
| 48 | 1338.8 | 368.75 | 1352.4 | +13.6 |
| 49 | 1394.8 | 40.94 | 1398.1 | +3.3 |
| 50 | 1422.5 | 19.49 | 1427.5 | +4.9 |
| 51 | 1424.7 | 56.62 | 1433.0 | +8.3 |
| 52 | 1478.5 | 50.45 | 1490.9 | +12.3 |
| 53 | 1506.8 | 0.50 | 1514.1 | +7.3 |
| 54 | 1520.0 | 22.71 | 1530.7 | +10.8 |
| 55 | 1520.4 | 6.05 | 1536.7 | +16.3 |
| 56 | 1534.7 | 31.95 | 1538.0 | +3.4 |
| 57 | 1563.4 | 38.82 | 1592.2 | +28.8 |
| 58 | 1636.6 | 51.37 | 1668.8 | +32.2 |
| 59 | 1661.7 | 35.17 | 1688.7 | +26.9 |
| 60 | 1690.6 | 2.05 | 1736.3 | +45.7 |
| 61 | 3030.5 | 58.16 | 3066.4 | +35.9 |
| 62 | 3091.3 | 39.19 | 3139.3 | +48.0 |
| 63 | 3161.7 | 21.02 | 3204.7 | +43.0 |
| 64 | 3188.1 | 2.11 | 3231.2 | +43.1 |
| 65 | 3204.7 | 23.35 | 3247.8 | +43.1 |
| 66 | 3210.4 | 2.66 | 3253.5 | +43.0 |
| 67 | 3217.2 | 4.01 | 3261.2 | +44.0 |
| 68 | 3230.3 | 12.66 | 3274.2 | +43.9 |
| 69 | 3236.8 | 4.10 | 3280.8 | +44.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 25 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-30 13:39:00 → 2026-09-30 15:12:41, 5620 s, peak 5.72 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