naphthalene+CH3+CF3 C12H9F3
B_21e8cdd90d · SMILES Cc1cc(C(F)(F)F)cc2ccccc12 · InChIKey VGKXIMYOAOLRMO-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
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1180 cm⁻¹ (8.5 µm), 255 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 | -12.1 | 0.00 | 53.0 | +65.1 |
| 2 | 84.0 | 0.00 | 97.0 | +13.1 |
| 3 | 140.5 | 0.36 | 148.8 | +8.3 |
| 4 | 148.1 | 0.45 | 153.9 | +5.8 |
| 5 | 174.2 | 0.03 | 194.1 | +19.9 |
| 6 | 196.8 | 1.14 | 227.4 | +30.6 |
| 7 | 252.8 | 0.99 | 261.7 | +8.9 |
| 8 | 260.7 | 2.24 | 265.1 | +4.3 |
| 9 | 301.7 | 1.04 | 305.7 | +4.1 |
| 10 | 342.9 | 0.13 | 347.7 | +4.8 |
| 11 | 362.4 | 0.18 | 370.3 | +7.9 |
| 12 | 433.3 | 2.82 | 441.9 | +8.6 |
| 13 | 479.2 | 3.17 | 483.8 | +4.6 |
| 14 | 503.6 | 0.77 | 511.3 | +7.7 |
| 15 | 510.5 | 1.75 | 515.6 | +5.1 |
| 16 | 533.4 | 1.06 | 536.4 | +3.1 |
| 17 | 540.6 | 2.79 | 546.7 | +6.1 |
| 18 | 595.1 | 0.15 | 600.0 | +4.9 |
| 19 | 598.8 | 0.70 | 607.5 | +8.7 |
| 20 | 604.3 | 12.04 | 610.2 | +5.9 |
| 21 | 685.9 | 0.14 | 696.8 | +10.9 |
| 22 | 708.4 | 11.09 | 714.9 | +6.5 |
| 23 | 754.0 | 3.82 | 760.7 | +6.7 |
| 24 | 768.7 | 25.19 | 776.5 | +7.8 |
| 25 | 790.0 | 10.67 | 803.2 | +13.2 |
| 26 | 871.5 | 0.45 | 884.1 | +12.6 |
| 27 | 877.6 | 7.07 | 885.5 | +7.9 |
| 28 | 885.6 | 20.12 | 896.7 | +11.1 |
| 29 | 917.5 | 16.60 | 930.6 | +13.1 |
| 30 | 922.2 | 24.29 | 939.5 | +17.3 |
| 31 | 960.8 | 3.73 | 989.3 | +28.5 |
| 32 | 993.9 | 0.06 | 1021.4 | +27.5 |
| 33 | 1013.8 | 4.96 | 1021.7 | +8.0 |
| 34 | 1056.2 | 1.82 | 1061.7 | +5.5 |
| 35 | 1076.8 | 1.03 | 1085.5 | +8.8 |
| 36 | 1090.8 | 8.47 | 1097.8 | +7.0 |
| 37 | 1120.1 | 34.12 | 1123.1 | +3.0 |
| 38 | 1178.4 | 26.72 | 1174.3 | -4.1 |
| 39 | 1180.0 | 254.97 | 1190.9 | +10.9 |
| 40 | 1198.1 | 4.87 | 1205.2 | +7.0 |
| 41 | 1208.7 | 197.14 | 1228.0 | +19.3 |
| 42 | 1242.5 | 71.17 | 1234.3 | -8.1 |
| 43 | 1277.4 | 12.95 | 1279.7 | +2.3 |
| 44 | 1283.2 | 92.65 | 1292.0 | +8.8 |
| 45 | 1347.0 | 237.89 | 1351.5 | +4.6 |
| 46 | 1397.0 | 7.00 | 1403.2 | +6.2 |
| 47 | 1413.7 | 5.80 | 1419.7 | +5.9 |
| 48 | 1445.2 | 3.09 | 1449.9 | +4.7 |
| 49 | 1446.3 | 42.51 | 1461.6 | +15.3 |
| 50 | 1470.9 | 5.42 | 1484.7 | +13.8 |
| 51 | 1504.0 | 14.87 | 1521.0 | +17.0 |
| 52 | 1514.5 | 7.36 | 1522.6 | +8.1 |
| 53 | 1535.1 | 4.22 | 1546.4 | +11.4 |
| 54 | 1564.3 | 7.09 | 1591.8 | +27.4 |
| 55 | 1637.5 | 0.79 | 1671.1 | +33.6 |
| 56 | 1668.4 | 6.91 | 1696.6 | +28.2 |
| 57 | 1689.6 | 8.80 | 1734.1 | +44.5 |
| 58 | 3043.4 | 23.74 | 3079.5 | +36.1 |
| 59 | 3093.9 | 17.36 | 3144.8 | +51.0 |
| 60 | 3132.6 | 15.76 | 3179.8 | +47.2 |
| 61 | 3182.3 | 1.33 | 3225.4 | +43.1 |
| 62 | 3191.6 | 9.89 | 3234.6 | +43.0 |
| 63 | 3200.5 | 9.70 | 3243.8 | +43.3 |
| 64 | 3206.9 | 24.08 | 3249.8 | +42.9 |
| 65 | 3217.5 | 16.97 | 3261.2 | +43.7 |
| 66 | 3218.8 | 4.52 | 3262.3 | +43.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 25 cm⁻¹; wb97x max |Δω| 17 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, 2026-09-28 14:21:08 → 2026-09-28 15:41:22, 4813 s, peak 5.29 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest