fluoranthene+ethynyl C18H10
A2_3825e7205b · SMILES C#Cc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey IBUCBVCVXONATF-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 3495 cm⁻¹ (2.9 µm), 106 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)
78 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 | 61.2 | 0.35 | 72.2 | +11.0 |
| 2 | 107.8 | 0.19 | 121.2 | +13.4 |
| 3 | 115.9 | 0.62 | 131.9 | +16.0 |
| 4 | 165.7 | 0.07 | 179.9 | +14.2 |
| 5 | 172.1 | 1.82 | 186.1 | +14.1 |
| 6 | 216.3 | 0.32 | 226.7 | +10.4 |
| 7 | 260.2 | 0.05 | 268.4 | +8.3 |
| 8 | 310.4 | 1.75 | 320.0 | +9.7 |
| 9 | 319.1 | 0.07 | 322.2 | +3.1 |
| 10 | 417.6 | 0.29 | 431.4 | +13.8 |
| 11 | 439.7 | 0.20 | 442.9 | +3.2 |
| 12 | 441.4 | 0.17 | 449.5 | +8.1 |
| 13 | 471.3 | 0.01 | 482.1 | +10.8 |
| 14 | 480.6 | 1.25 | 485.6 | +4.9 |
| 15 | 501.0 | 2.94 | 517.3 | +16.3 |
| 16 | 530.7 | 1.54 | 538.7 | +8.0 |
| 17 | 549.8 | 29.57 | 553.9 | +4.1 |
| 18 | 549.9 | 20.48 | 584.5 | +34.6 |
| 19 | 580.5 | 1.43 | 602.2 | +21.7 |
| 20 | 598.6 | 0.36 | 625.9 | +27.4 |
| 21 | 616.5 | 0.31 | 630.4 | +13.9 |
| 22 | 626.0 | 41.42 | 649.9 | +23.9 |
| 23 | 639.5 | 5.05 | 670.9 | +31.3 |
| 24 | 670.7 | 0.01 | 683.0 | +12.3 |
| 25 | 682.0 | 0.90 | 688.8 | +6.8 |
| 26 | 714.8 | 0.53 | 720.2 | +5.4 |
| 27 | 754.7 | 0.00 | 768.7 | +14.0 |
| 28 | 789.3 | 32.68 | 803.8 | +14.5 |
| 29 | 799.6 | 1.71 | 815.8 | +16.2 |
| 30 | 817.1 | 0.67 | 821.4 | +4.4 |
| 31 | 838.7 | 68.47 | 856.8 | +18.1 |
| 32 | 853.1 | 1.92 | 863.1 | +10.0 |
| 33 | 853.6 | 2.75 | 873.4 | +19.8 |
| 34 | 906.5 | 7.22 | 933.1 | +26.6 |
| 35 | 915.2 | 0.57 | 939.5 | +24.3 |
| 36 | 922.6 | 0.14 | 942.0 | +19.3 |
| 37 | 931.3 | 0.16 | 949.3 | +18.0 |
| 38 | 953.6 | 0.12 | 985.2 | +31.6 |
| 39 | 967.3 | 0.00 | 1004.5 | +37.2 |
| 40 | 978.1 | 1.05 | 1012.2 | +34.2 |
| 41 | 1005.4 | 1.67 | 1014.6 | +9.2 |
| 42 | 1046.8 | 0.43 | 1051.8 | +5.0 |
| 43 | 1071.2 | 5.03 | 1080.8 | +9.6 |
| 44 | 1119.5 | 3.17 | 1126.9 | +7.4 |
| 45 | 1126.8 | 3.60 | 1137.3 | +10.5 |
| 46 | 1172.9 | 5.50 | 1165.3 | -7.5 |
| 47 | 1190.7 | 0.49 | 1184.3 | -6.3 |
| 48 | 1211.0 | 2.33 | 1215.5 | +4.4 |
| 49 | 1225.1 | 0.91 | 1229.1 | +4.0 |
| 50 | 1247.8 | 1.13 | 1242.4 | -5.4 |
| 51 | 1264.4 | 2.04 | 1274.3 | +9.9 |
| 52 | 1306.5 | 0.41 | 1287.6 | -18.9 |
| 53 | 1317.3 | 0.43 | 1322.5 | +5.2 |
| 54 | 1345.9 | 0.49 | 1347.2 | +1.3 |
| 55 | 1403.8 | 0.41 | 1401.8 | -2.0 |
| 56 | 1412.9 | 0.54 | 1416.1 | +3.2 |
| 57 | 1452.7 | 6.69 | 1462.5 | +9.8 |
| 58 | 1466.7 | 6.73 | 1477.6 | +11.0 |
| 59 | 1472.8 | 25.63 | 1483.4 | +10.6 |
| 60 | 1503.4 | 73.20 | 1518.6 | +15.2 |
| 61 | 1512.4 | 6.15 | 1538.1 | +25.7 |
| 62 | 1538.2 | 8.09 | 1568.5 | +30.3 |
| 63 | 1610.6 | 0.97 | 1641.8 | +31.2 |
| 64 | 1653.8 | 1.34 | 1683.9 | +30.1 |
| 65 | 1657.0 | 0.37 | 1696.7 | +39.6 |
| 66 | 1662.5 | 1.68 | 1710.1 | +47.6 |
| 67 | 1675.2 | 0.06 | 1716.8 | +41.7 |
| 68 | 2221.9 | 6.53 | 2260.1 | +38.2 |
| 69 | 3180.8 | 0.67 | 3224.2 | +43.4 |
| 70 | 3182.3 | 0.55 | 3224.6 | +42.3 |
| 71 | 3189.1 | 6.03 | 3232.7 | +43.6 |
| 72 | 3191.3 | 3.76 | 3234.2 | +43.0 |
| 73 | 3191.8 | 28.06 | 3234.5 | +42.7 |
| 74 | 3203.9 | 11.67 | 3247.1 | +43.1 |
| 75 | 3204.7 | 47.14 | 3247.4 | +42.8 |
| 76 | 3205.8 | 25.58 | 3248.6 | +42.8 |
| 77 | 3216.4 | 9.99 | 3258.8 | +42.4 |
| 78 | 3495.0 | 105.93 | 3529.7 | +34.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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 19:53:19 → 2026-09-22 21:55:02, 7303 s, peak 7.12 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