fluoranthene+Cl C16H9Cl
A2_311e979a14 · SMILES Clc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey IVGPRQSZXKDUPG-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1500 cm⁻¹ (6.7 µm), 98 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)
72 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 | 64.9 | 0.02 | 79.5 | +14.6 |
| 2 | 117.1 | 0.86 | 131.9 | +14.8 |
| 3 | 142.6 | 0.13 | 148.6 | +6.0 |
| 4 | 171.3 | 1.77 | 185.8 | +14.6 |
| 5 | 196.1 | 0.88 | 207.7 | +11.6 |
| 6 | 265.1 | 0.04 | 273.3 | +8.2 |
| 7 | 273.6 | 0.90 | 277.4 | +3.8 |
| 8 | 326.4 | 1.08 | 332.3 | +5.9 |
| 9 | 342.7 | 0.64 | 352.4 | +9.7 |
| 10 | 432.7 | 2.54 | 438.1 | +5.3 |
| 11 | 442.0 | 0.61 | 449.4 | +7.4 |
| 12 | 460.6 | 0.85 | 474.3 | +13.7 |
| 13 | 471.4 | 0.09 | 482.3 | +10.8 |
| 14 | 492.1 | 0.98 | 497.3 | +5.2 |
| 15 | 531.0 | 11.97 | 536.1 | +5.1 |
| 16 | 572.9 | 0.90 | 578.2 | +5.3 |
| 17 | 583.3 | 0.82 | 584.4 | +1.1 |
| 18 | 587.5 | 2.83 | 606.0 | +18.5 |
| 19 | 638.6 | 5.07 | 647.5 | +9.0 |
| 20 | 653.1 | 0.06 | 667.7 | +14.6 |
| 21 | 664.4 | 11.94 | 669.8 | +5.4 |
| 22 | 695.2 | 1.11 | 702.6 | +7.4 |
| 23 | 751.7 | 0.02 | 764.9 | +13.2 |
| 24 | 788.9 | 23.15 | 803.8 | +14.9 |
| 25 | 794.5 | 10.57 | 811.1 | +16.6 |
| 26 | 816.0 | 30.94 | 821.2 | +5.2 |
| 27 | 816.7 | 1.15 | 826.0 | +9.3 |
| 28 | 830.0 | 62.85 | 850.3 | +20.3 |
| 29 | 849.2 | 8.43 | 868.4 | +19.2 |
| 30 | 891.4 | 6.52 | 917.0 | +25.6 |
| 31 | 914.9 | 0.03 | 933.1 | +18.2 |
| 32 | 923.0 | 2.01 | 941.1 | +18.1 |
| 33 | 923.4 | 0.22 | 950.0 | +26.6 |
| 34 | 947.0 | 0.00 | 979.5 | +32.5 |
| 35 | 967.9 | 0.01 | 1001.6 | +33.7 |
| 36 | 978.7 | 1.03 | 1005.3 | +26.6 |
| 37 | 992.5 | 22.30 | 1015.2 | +22.8 |
| 38 | 1045.8 | 2.21 | 1049.2 | +3.3 |
| 39 | 1071.2 | 5.26 | 1080.9 | +9.7 |
| 40 | 1094.9 | 42.05 | 1106.5 | +11.6 |
| 41 | 1125.7 | 4.90 | 1132.2 | +6.5 |
| 42 | 1135.7 | 4.53 | 1146.2 | +10.5 |
| 43 | 1174.4 | 7.01 | 1165.8 | -8.6 |
| 44 | 1196.0 | 2.49 | 1190.7 | -5.3 |
| 45 | 1218.6 | 1.41 | 1217.9 | -0.7 |
| 46 | 1247.5 | 1.74 | 1241.8 | -5.7 |
| 47 | 1261.4 | 1.31 | 1273.3 | +12.0 |
| 48 | 1301.8 | 5.22 | 1286.8 | -15.1 |
| 49 | 1306.5 | 0.52 | 1308.0 | +1.5 |
| 50 | 1349.7 | 0.11 | 1347.4 | -2.4 |
| 51 | 1410.4 | 0.20 | 1402.2 | -8.2 |
| 52 | 1412.7 | 0.30 | 1419.7 | +7.0 |
| 53 | 1446.6 | 10.15 | 1458.5 | +11.8 |
| 54 | 1461.3 | 12.49 | 1475.0 | +13.8 |
| 55 | 1469.7 | 21.87 | 1477.7 | +8.0 |
| 56 | 1499.9 | 97.86 | 1514.5 | +14.6 |
| 57 | 1511.9 | 7.38 | 1537.5 | +25.6 |
| 58 | 1538.0 | 7.85 | 1568.1 | +30.1 |
| 59 | 1616.5 | 16.87 | 1649.9 | +33.4 |
| 60 | 1653.3 | 5.15 | 1683.8 | +30.5 |
| 61 | 1655.2 | 19.81 | 1695.5 | +40.4 |
| 62 | 1657.9 | 0.04 | 1702.5 | +44.5 |
| 63 | 1674.8 | 0.01 | 1717.8 | +43.0 |
| 64 | 3181.5 | 0.32 | 3224.7 | +43.2 |
| 65 | 3182.5 | 0.42 | 3226.0 | +43.5 |
| 66 | 3190.8 | 8.48 | 3234.5 | +43.7 |
| 67 | 3191.7 | 13.77 | 3234.8 | +43.1 |
| 68 | 3193.5 | 18.55 | 3236.1 | +42.6 |
| 69 | 3203.6 | 17.44 | 3247.0 | +43.4 |
| 70 | 3205.2 | 49.38 | 3248.3 | +43.1 |
| 71 | 3215.0 | 2.76 | 3257.7 | +42.7 |
| 72 | 3224.6 | 6.40 | 3266.9 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-22 00:20:40 → 2026-09-22 02:10:02, 6561 s, peak 6.64 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