fluorene+Cl C13H9Cl
A2_1b389dc1d8 · SMILES Clc1ccc2c(c1)-c1ccccc1C2 · InChIKey IKCMKJPFGUEKHR-UHFFFAOYSA-N
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 1496 cm⁻¹ (6.7 µm), 36 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 | 81.0 | 0.04 | 99.4 | +18.5 |
| 2 | 112.2 | 0.22 | 121.5 | +9.2 |
| 3 | 150.1 | 0.10 | 157.0 | +6.9 |
| 4 | 189.8 | 0.68 | 202.9 | +13.1 |
| 5 | 266.2 | 2.68 | 274.5 | +8.3 |
| 6 | 306.0 | 0.19 | 313.6 | +7.7 |
| 7 | 312.1 | 1.32 | 324.4 | +12.3 |
| 8 | 344.4 | 1.69 | 348.8 | +4.4 |
| 9 | 428.1 | 3.64 | 440.2 | +12.1 |
| 10 | 443.5 | 0.05 | 451.9 | +8.4 |
| 11 | 464.2 | 3.62 | 468.1 | +3.9 |
| 12 | 500.7 | 2.72 | 511.7 | +11.1 |
| 13 | 512.5 | 0.09 | 516.8 | +4.3 |
| 14 | 597.7 | 7.01 | 602.3 | +4.6 |
| 15 | 598.7 | 3.41 | 614.7 | +16.0 |
| 16 | 643.0 | 5.79 | 646.8 | +3.8 |
| 17 | 687.3 | 15.67 | 693.9 | +6.6 |
| 18 | 703.7 | 0.75 | 718.9 | +15.2 |
| 19 | 747.9 | 25.37 | 759.0 | +11.2 |
| 20 | 780.4 | 4.22 | 789.2 | +8.8 |
| 21 | 788.2 | 26.74 | 800.3 | +12.1 |
| 22 | 819.0 | 9.54 | 828.4 | +9.4 |
| 23 | 819.3 | 15.67 | 833.2 | +13.9 |
| 24 | 868.3 | 23.25 | 877.9 | +9.6 |
| 25 | 879.7 | 2.85 | 904.0 | +24.3 |
| 26 | 887.1 | 5.42 | 909.5 | +22.4 |
| 27 | 932.9 | 0.15 | 955.9 | +23.0 |
| 28 | 947.8 | 0.77 | 976.6 | +28.8 |
| 29 | 978.8 | 2.75 | 997.7 | +18.9 |
| 30 | 983.6 | 0.70 | 1013.6 | +30.0 |
| 31 | 1036.6 | 11.60 | 1045.6 | +9.0 |
| 32 | 1058.5 | 5.40 | 1069.5 | +11.0 |
| 33 | 1099.8 | 33.11 | 1114.8 | +15.0 |
| 34 | 1129.2 | 8.92 | 1137.0 | +7.8 |
| 35 | 1150.9 | 0.64 | 1158.1 | +7.2 |
| 36 | 1168.8 | 0.00 | 1178.5 | +9.7 |
| 37 | 1189.3 | 0.08 | 1185.9 | -3.4 |
| 38 | 1201.3 | 3.38 | 1206.9 | +5.6 |
| 39 | 1214.1 | 2.46 | 1226.2 | +12.1 |
| 40 | 1232.9 | 1.37 | 1238.1 | +5.2 |
| 41 | 1263.8 | 1.65 | 1267.7 | +3.9 |
| 42 | 1305.4 | 8.54 | 1300.6 | -4.8 |
| 43 | 1335.8 | 0.46 | 1328.2 | -7.6 |
| 44 | 1359.5 | 11.59 | 1355.0 | -4.5 |
| 45 | 1383.7 | 0.31 | 1364.8 | -18.8 |
| 46 | 1457.8 | 9.57 | 1476.4 | +18.5 |
| 47 | 1480.3 | 6.88 | 1491.3 | +11.1 |
| 48 | 1495.9 | 35.63 | 1509.6 | +13.7 |
| 49 | 1521.2 | 11.87 | 1541.8 | +20.6 |
| 50 | 1526.2 | 20.34 | 1547.2 | +21.0 |
| 51 | 1624.8 | 15.75 | 1659.1 | +34.3 |
| 52 | 1638.8 | 0.39 | 1672.7 | +33.9 |
| 53 | 1656.1 | 35.30 | 1699.7 | +43.5 |
| 54 | 1665.8 | 1.40 | 1709.3 | +43.5 |
| 55 | 3036.5 | 15.70 | 3079.9 | +43.5 |
| 56 | 3063.4 | 11.45 | 3118.3 | +54.9 |
| 57 | 3179.1 | 5.64 | 3222.2 | +43.1 |
| 58 | 3185.3 | 2.80 | 3228.4 | +43.1 |
| 59 | 3188.3 | 13.98 | 3231.3 | +43.0 |
| 60 | 3196.2 | 27.81 | 3239.2 | +43.1 |
| 61 | 3208.9 | 30.84 | 3251.8 | +42.9 |
| 62 | 3217.0 | 3.25 | 3259.4 | +42.4 |
| 63 | 3224.4 | 3.65 | 3267.3 | +42.9 |
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-hel1-9, 2026-09-21 07:07:07 → 2026-09-21 08:14:15, 4028 s, peak 4.97 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