fluorene+F C13H9F
A2_1bb2e3fbf1 · SMILES FC1c2ccccc2-c2ccccc21 · InChIKey GWUJNUYVLNPPHK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 759 cm⁻¹ (13.2 µm), 83 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 | 80.2 | 0.78 | 97.3 | +17.1 |
| 2 | 127.1 | 0.83 | 141.8 | +14.6 |
| 3 | 130.3 | 0.36 | 142.5 | +12.2 |
| 4 | 199.4 | 2.24 | 207.0 | +7.6 |
| 5 | 208.1 | 0.17 | 213.7 | +5.6 |
| 6 | 305.8 | 0.36 | 314.5 | +8.7 |
| 7 | 379.6 | 1.05 | 386.8 | +7.1 |
| 8 | 421.0 | 0.14 | 425.4 | +4.4 |
| 9 | 439.1 | 2.75 | 448.3 | +9.2 |
| 10 | 451.1 | 0.02 | 454.0 | +2.9 |
| 11 | 515.3 | 0.08 | 518.5 | +3.3 |
| 12 | 533.9 | 1.53 | 542.0 | +8.1 |
| 13 | 572.2 | 0.01 | 584.1 | +12.0 |
| 14 | 611.8 | 0.43 | 616.8 | +4.9 |
| 15 | 636.6 | 8.01 | 640.0 | +3.4 |
| 16 | 669.9 | 7.16 | 678.0 | +8.1 |
| 17 | 733.5 | 1.92 | 744.9 | +11.3 |
| 18 | 754.1 | 0.00 | 766.8 | +12.7 |
| 19 | 759.4 | 82.63 | 770.5 | +11.1 |
| 20 | 777.8 | 16.69 | 787.1 | +9.3 |
| 21 | 796.7 | 0.69 | 811.8 | +15.0 |
| 22 | 864.9 | 0.28 | 877.8 | +12.9 |
| 23 | 867.1 | 6.34 | 878.1 | +11.0 |
| 24 | 893.2 | 1.53 | 912.6 | +19.4 |
| 25 | 894.8 | 0.67 | 913.0 | +18.2 |
| 26 | 942.4 | 0.20 | 972.5 | +30.1 |
| 27 | 946.0 | 1.91 | 974.9 | +28.9 |
| 28 | 982.1 | 0.00 | 1015.9 | +33.8 |
| 29 | 984.3 | 0.00 | 1017.3 | +32.9 |
| 30 | 1025.9 | 1.57 | 1034.2 | +8.3 |
| 31 | 1053.8 | 0.22 | 1062.3 | +8.5 |
| 32 | 1060.0 | 6.04 | 1066.2 | +6.2 |
| 33 | 1060.4 | 72.89 | 1075.7 | +15.4 |
| 34 | 1130.4 | 11.58 | 1138.7 | +8.2 |
| 35 | 1134.5 | 1.15 | 1143.5 | +9.0 |
| 36 | 1189.3 | 1.78 | 1183.1 | -6.2 |
| 37 | 1192.7 | 1.40 | 1189.0 | -3.7 |
| 38 | 1207.8 | 0.06 | 1215.9 | +8.1 |
| 39 | 1218.0 | 31.68 | 1230.0 | +12.0 |
| 40 | 1243.2 | 1.04 | 1246.4 | +3.2 |
| 41 | 1258.0 | 1.16 | 1261.2 | +3.2 |
| 42 | 1326.8 | 0.93 | 1317.9 | -9.0 |
| 43 | 1338.3 | 1.57 | 1332.0 | -6.2 |
| 44 | 1359.5 | 17.45 | 1359.3 | -0.3 |
| 45 | 1370.0 | 34.39 | 1376.8 | +6.8 |
| 46 | 1405.5 | 0.99 | 1393.3 | -12.2 |
| 47 | 1495.6 | 3.19 | 1509.9 | +14.4 |
| 48 | 1501.3 | 32.19 | 1512.2 | +11.0 |
| 49 | 1526.8 | 2.45 | 1542.6 | +15.8 |
| 50 | 1527.9 | 2.46 | 1553.8 | +25.9 |
| 51 | 1641.6 | 2.57 | 1672.4 | +30.8 |
| 52 | 1646.3 | 0.78 | 1680.3 | +33.9 |
| 53 | 1663.5 | 1.90 | 1707.7 | +44.2 |
| 54 | 1669.7 | 15.15 | 1709.9 | +40.2 |
| 55 | 3035.1 | 32.43 | 3084.3 | +49.2 |
| 56 | 3182.1 | 4.36 | 3225.3 | +43.2 |
| 57 | 3183.1 | 0.17 | 3225.8 | +42.7 |
| 58 | 3190.3 | 4.18 | 3233.4 | +43.2 |
| 59 | 3191.5 | 0.94 | 3234.0 | +42.5 |
| 60 | 3199.2 | 0.68 | 3242.3 | +43.1 |
| 61 | 3200.4 | 49.51 | 3242.6 | +42.1 |
| 62 | 3210.1 | 56.79 | 3252.4 | +42.4 |
| 63 | 3210.7 | 4.99 | 3252.8 | +42.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-21 08:14:15 → 2026-09-21 09:16:56, 3761 s, peak 4.93 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