fluoranthene+ethynyl C18H10
A2_39baaea0dd · SMILES C#Cc1cccc2c1-c1cccc3cccc-2c13 · InChIKey XWJSOHWBBPFZQR-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
53 infrared-active bands (500–3500 cm⁻¹); the strongest at 3493 cm⁻¹ (2.9 µm), 85 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 | 63.9 | 0.05 | 69.9 | +6.0 |
| 2 | 105.3 | 1.61 | 118.5 | +13.2 |
| 3 | 127.2 | 0.11 | 137.7 | +10.5 |
| 4 | 170.3 | 0.16 | 179.1 | +8.7 |
| 5 | 172.9 | 2.52 | 186.3 | +13.3 |
| 6 | 227.1 | 0.59 | 236.7 | +9.6 |
| 7 | 259.7 | 0.09 | 266.1 | +6.4 |
| 8 | 299.0 | 0.01 | 306.3 | +7.3 |
| 9 | 349.1 | 0.78 | 353.9 | +4.9 |
| 10 | 400.4 | 0.24 | 406.8 | +6.4 |
| 11 | 406.4 | 0.15 | 414.2 | +7.8 |
| 12 | 441.4 | 0.00 | 453.4 | +12.0 |
| 13 | 470.6 | 0.10 | 478.2 | +7.6 |
| 14 | 473.8 | 0.40 | 480.9 | +7.1 |
| 15 | 518.6 | 1.90 | 523.9 | +5.4 |
| 16 | 539.6 | 33.07 | 553.2 | +13.6 |
| 17 | 546.1 | 5.72 | 568.2 | +22.1 |
| 18 | 559.3 | 11.35 | 594.9 | +35.7 |
| 19 | 586.5 | 1.43 | 612.9 | +26.4 |
| 20 | 607.1 | 1.16 | 614.8 | +7.7 |
| 21 | 610.3 | 1.32 | 617.2 | +6.9 |
| 22 | 624.6 | 40.81 | 644.6 | +20.0 |
| 23 | 641.8 | 0.84 | 654.2 | +12.5 |
| 24 | 644.2 | 3.84 | 667.8 | +23.6 |
| 25 | 667.3 | 1.63 | 677.6 | +10.3 |
| 26 | 753.8 | 2.91 | 764.1 | +10.3 |
| 27 | 775.1 | 1.04 | 781.6 | +6.4 |
| 28 | 780.9 | 6.12 | 791.5 | +10.6 |
| 29 | 793.9 | 64.31 | 806.9 | +13.1 |
| 30 | 816.5 | 0.93 | 820.6 | +4.1 |
| 31 | 821.9 | 20.93 | 835.5 | +13.6 |
| 32 | 827.1 | 4.95 | 842.1 | +15.0 |
| 33 | 849.4 | 18.15 | 863.6 | +14.2 |
| 34 | 912.0 | 0.07 | 936.9 | +24.9 |
| 35 | 916.9 | 0.04 | 944.4 | +27.5 |
| 36 | 928.7 | 0.06 | 955.5 | +26.9 |
| 37 | 956.8 | 0.55 | 965.5 | +8.7 |
| 38 | 964.9 | 0.29 | 1000.4 | +35.5 |
| 39 | 968.7 | 0.14 | 1002.3 | +33.6 |
| 40 | 981.0 | 1.08 | 1011.0 | +30.0 |
| 41 | 1010.3 | 0.55 | 1021.1 | +10.8 |
| 42 | 1059.3 | 2.36 | 1060.5 | +1.3 |
| 43 | 1071.8 | 8.70 | 1081.4 | +9.6 |
| 44 | 1088.5 | 2.76 | 1096.4 | +7.9 |
| 45 | 1144.6 | 4.76 | 1152.2 | +7.7 |
| 46 | 1175.0 | 5.80 | 1163.3 | -11.6 |
| 47 | 1195.4 | 0.02 | 1190.8 | -4.6 |
| 48 | 1213.4 | 1.53 | 1212.8 | -0.6 |
| 49 | 1219.0 | 3.73 | 1222.4 | +3.4 |
| 50 | 1249.6 | 0.98 | 1249.0 | -0.6 |
| 51 | 1262.4 | 2.83 | 1266.9 | +4.5 |
| 52 | 1273.5 | 0.32 | 1283.2 | +9.7 |
| 53 | 1306.5 | 3.31 | 1305.4 | -1.1 |
| 54 | 1358.2 | 0.06 | 1353.6 | -4.6 |
| 55 | 1409.9 | 0.61 | 1402.5 | -7.3 |
| 56 | 1413.9 | 0.70 | 1422.4 | +8.5 |
| 57 | 1431.3 | 8.72 | 1443.0 | +11.7 |
| 58 | 1469.5 | 29.34 | 1474.5 | +4.9 |
| 59 | 1481.6 | 38.70 | 1493.7 | +12.1 |
| 60 | 1492.5 | 21.23 | 1511.1 | +18.6 |
| 61 | 1522.7 | 2.77 | 1544.6 | +22.0 |
| 62 | 1541.8 | 4.74 | 1571.7 | +29.9 |
| 63 | 1622.9 | 2.69 | 1665.5 | +42.5 |
| 64 | 1642.6 | 1.37 | 1677.7 | +35.1 |
| 65 | 1654.4 | 0.60 | 1688.1 | +33.6 |
| 66 | 1657.8 | 0.31 | 1697.4 | +39.6 |
| 67 | 1674.2 | 0.09 | 1717.5 | +43.3 |
| 68 | 2218.7 | 1.76 | 2258.2 | +39.5 |
| 69 | 3180.5 | 1.88 | 3223.8 | +43.3 |
| 70 | 3181.4 | 1.03 | 3225.0 | +43.6 |
| 71 | 3187.5 | 1.39 | 3230.2 | +42.7 |
| 72 | 3189.8 | 10.71 | 3232.8 | +43.0 |
| 73 | 3198.6 | 38.78 | 3241.5 | +43.0 |
| 74 | 3201.3 | 8.09 | 3244.3 | +42.9 |
| 75 | 3204.8 | 46.54 | 3246.8 | +41.9 |
| 76 | 3215.1 | 23.74 | 3258.1 | +43.0 |
| 77 | 3229.2 | 5.40 | 3272.1 | +42.9 |
| 78 | 3493.1 | 85.03 | 3527.6 | +34.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 10 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-hel1-11, 2026-09-22 13:21:43 → 2026-09-22 15:40:16, 8312 s, peak 7.68 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