acenaphthylene+CF3 C13H7F3
A2_0cfc5b5bdb · SMILES FC(F)(F)C1=Cc2cccc3cccc1c23 · InChIKey COHHDPNCMKVZFM-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
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1171 cm⁻¹ (8.5 µm), 259 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 | 42.2 | 0.03 | 68.5 | +26.3 |
| 2 | 83.7 | 0.03 | 97.2 | +13.4 |
| 3 | 121.2 | 0.90 | 127.0 | +5.8 |
| 4 | 168.6 | 2.78 | 182.9 | +14.4 |
| 5 | 213.3 | 0.00 | 222.8 | +9.5 |
| 6 | 231.4 | 2.28 | 237.1 | +5.7 |
| 7 | 286.4 | 2.69 | 288.8 | +2.4 |
| 8 | 326.6 | 0.94 | 331.7 | +5.1 |
| 9 | 342.7 | 0.80 | 349.1 | +6.4 |
| 10 | 442.8 | 0.95 | 447.1 | +4.4 |
| 11 | 445.6 | 0.64 | 454.7 | +9.1 |
| 12 | 466.3 | 0.01 | 477.1 | +10.8 |
| 13 | 508.2 | 2.47 | 513.3 | +5.1 |
| 14 | 526.4 | 0.92 | 529.5 | +3.1 |
| 15 | 547.1 | 0.02 | 555.2 | +8.1 |
| 16 | 567.0 | 7.96 | 571.1 | +4.1 |
| 17 | 606.0 | 0.14 | 612.2 | +6.2 |
| 18 | 612.1 | 5.57 | 617.1 | +5.0 |
| 19 | 648.8 | 1.03 | 659.4 | +10.7 |
| 20 | 693.0 | 18.48 | 698.6 | +5.6 |
| 21 | 702.0 | 3.91 | 708.2 | +6.3 |
| 22 | 705.5 | 2.65 | 709.2 | +3.7 |
| 23 | 774.3 | 2.49 | 788.8 | +14.5 |
| 24 | 785.4 | 1.40 | 792.4 | +7.0 |
| 25 | 790.5 | 44.36 | 803.3 | +12.8 |
| 26 | 820.0 | 0.23 | 824.2 | +4.2 |
| 27 | 842.5 | 8.98 | 857.7 | +15.2 |
| 28 | 882.4 | 33.30 | 900.8 | +18.4 |
| 29 | 926.2 | 0.94 | 951.4 | +25.2 |
| 30 | 935.8 | 1.69 | 954.6 | +18.9 |
| 31 | 943.8 | 12.15 | 961.0 | +17.2 |
| 32 | 970.9 | 0.60 | 1005.8 | +35.0 |
| 33 | 982.1 | 1.10 | 1016.1 | +33.9 |
| 34 | 1045.7 | 3.36 | 1047.8 | +2.0 |
| 35 | 1057.0 | 85.01 | 1071.5 | +14.5 |
| 36 | 1068.4 | 3.08 | 1077.5 | +9.1 |
| 37 | 1120.6 | 30.30 | 1126.2 | +5.5 |
| 38 | 1170.5 | 259.12 | 1171.7 | +1.2 |
| 39 | 1182.9 | 9.14 | 1195.8 | +12.8 |
| 40 | 1200.1 | 144.53 | 1214.8 | +14.7 |
| 41 | 1215.5 | 48.28 | 1226.3 | +10.7 |
| 42 | 1225.2 | 53.01 | 1229.5 | +4.3 |
| 43 | 1254.3 | 22.87 | 1253.3 | -1.0 |
| 44 | 1269.3 | 146.89 | 1280.2 | +10.9 |
| 45 | 1300.2 | 35.62 | 1308.4 | +8.2 |
| 46 | 1377.1 | 153.17 | 1401.0 | +23.9 |
| 47 | 1400.7 | 6.43 | 1413.3 | +12.6 |
| 48 | 1428.1 | 6.02 | 1427.6 | -0.5 |
| 49 | 1468.9 | 20.43 | 1477.7 | +8.8 |
| 50 | 1476.2 | 22.11 | 1481.0 | +4.8 |
| 51 | 1511.0 | 9.33 | 1536.4 | +25.4 |
| 52 | 1534.7 | 11.68 | 1565.0 | +30.3 |
| 53 | 1612.7 | 101.52 | 1646.6 | +33.9 |
| 54 | 1650.5 | 0.37 | 1680.4 | +29.8 |
| 55 | 1666.0 | 0.99 | 1701.4 | +35.5 |
| 56 | 1677.4 | 4.52 | 1718.1 | +40.7 |
| 57 | 3184.3 | 0.22 | 3227.2 | +43.0 |
| 58 | 3186.6 | 1.14 | 3229.2 | +42.5 |
| 59 | 3193.4 | 14.40 | 3236.3 | +42.9 |
| 60 | 3200.7 | 17.91 | 3243.2 | +42.5 |
| 61 | 3207.2 | 29.79 | 3250.0 | +42.8 |
| 62 | 3212.1 | 20.91 | 3254.0 | +41.9 |
| 63 | 3254.8 | 1.88 | 3296.3 | +41.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 48 cm⁻¹; wb97x max |Δω| 12 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-9, 2026-09-20 15:57:56 → 2026-09-20 17:16:21, 4705 s, peak 5.53 GB, deck 97ed2d67c66b
- 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