fluorene+Cl C13H9Cl
A2_066237c4f5 · SMILES Clc1cccc2c1-c1ccccc1C2 · InChIKey FCUZQICLMRWBQN-UHFFFAOYSA-N
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 3204 cm⁻¹ (3.1 µm), 53 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 | 76.5 | 0.21 | 90.1 | +13.7 |
| 2 | 108.2 | 0.16 | 122.1 | +13.9 |
| 3 | 168.8 | 0.85 | 174.8 | +6.0 |
| 4 | 199.7 | 0.59 | 213.2 | +13.5 |
| 5 | 244.5 | 4.92 | 254.4 | +9.9 |
| 6 | 291.5 | 0.09 | 296.8 | +5.3 |
| 7 | 293.2 | 0.01 | 298.2 | +5.0 |
| 8 | 377.2 | 2.74 | 381.2 | +4.0 |
| 9 | 433.9 | 2.22 | 442.0 | +8.0 |
| 10 | 455.6 | 2.61 | 462.8 | +7.3 |
| 11 | 483.4 | 1.00 | 494.5 | +11.1 |
| 12 | 519.8 | 0.14 | 534.8 | +15.0 |
| 13 | 532.9 | 0.34 | 537.0 | +4.1 |
| 14 | 553.5 | 0.69 | 556.4 | +2.8 |
| 15 | 575.7 | 0.01 | 588.7 | +13.0 |
| 16 | 641.4 | 1.50 | 646.5 | +5.1 |
| 17 | 666.3 | 13.91 | 673.1 | +6.8 |
| 18 | 709.9 | 0.14 | 726.9 | +17.0 |
| 19 | 752.0 | 51.31 | 763.2 | +11.2 |
| 20 | 776.2 | 4.43 | 784.8 | +8.6 |
| 21 | 783.9 | 19.00 | 796.4 | +12.5 |
| 22 | 797.6 | 12.90 | 811.9 | +14.2 |
| 23 | 840.1 | 1.01 | 847.3 | +7.1 |
| 24 | 881.9 | 0.77 | 900.3 | +18.4 |
| 25 | 899.1 | 0.20 | 919.1 | +20.0 |
| 26 | 905.0 | 33.33 | 926.5 | +21.5 |
| 27 | 940.5 | 0.21 | 965.8 | +25.3 |
| 28 | 964.9 | 0.01 | 990.6 | +25.8 |
| 29 | 978.3 | 3.50 | 999.7 | +21.4 |
| 30 | 986.3 | 0.05 | 1016.4 | +30.0 |
| 31 | 1022.0 | 2.57 | 1030.9 | +8.9 |
| 32 | 1063.6 | 2.72 | 1069.9 | +6.3 |
| 33 | 1102.1 | 3.44 | 1112.9 | +10.8 |
| 34 | 1131.4 | 2.78 | 1138.8 | +7.5 |
| 35 | 1159.6 | 26.59 | 1172.8 | +13.2 |
| 36 | 1169.9 | 0.07 | 1178.5 | +8.5 |
| 37 | 1193.9 | 3.07 | 1185.6 | -8.3 |
| 38 | 1204.6 | 12.08 | 1209.2 | +4.5 |
| 39 | 1206.9 | 0.43 | 1211.0 | +4.1 |
| 40 | 1230.4 | 0.65 | 1234.0 | +3.6 |
| 41 | 1255.5 | 1.54 | 1261.2 | +5.6 |
| 42 | 1286.4 | 0.76 | 1295.8 | +9.4 |
| 43 | 1338.2 | 4.63 | 1318.8 | -19.4 |
| 44 | 1360.5 | 7.68 | 1359.3 | -1.2 |
| 45 | 1388.9 | 0.51 | 1371.2 | -17.7 |
| 46 | 1466.0 | 20.57 | 1484.4 | +18.4 |
| 47 | 1483.1 | 6.60 | 1490.6 | +7.5 |
| 48 | 1492.2 | 36.35 | 1507.5 | +15.3 |
| 49 | 1515.0 | 1.33 | 1533.5 | +18.5 |
| 50 | 1523.8 | 4.82 | 1544.5 | +20.7 |
| 51 | 1620.2 | 11.99 | 1656.8 | +36.7 |
| 52 | 1635.8 | 1.41 | 1669.2 | +33.4 |
| 53 | 1656.3 | 0.11 | 1698.5 | +42.1 |
| 54 | 1664.4 | 0.41 | 1705.9 | +41.5 |
| 55 | 3036.0 | 14.10 | 3079.5 | +43.5 |
| 56 | 3062.8 | 11.05 | 3117.5 | +54.8 |
| 57 | 3179.0 | 3.98 | 3222.1 | +43.1 |
| 58 | 3187.4 | 6.19 | 3230.3 | +42.9 |
| 59 | 3190.2 | 16.70 | 3233.2 | +43.1 |
| 60 | 3204.1 | 12.33 | 3246.9 | +42.8 |
| 61 | 3204.9 | 40.50 | 3247.8 | +42.9 |
| 62 | 3223.9 | 10.00 | 3265.9 | +42.1 |
| 63 | 3246.2 | 3.86 | 3289.4 | +43.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 7 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-hel1-10, 2026-09-20 02:04:21 → 2026-09-20 03:07:32, 3790 s, peak 4.9 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