fluoranthene+CH3 C17H12
A2_2f079d63a1 · SMILES Cc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey VVRCMNWZFPMXQZ-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
57 infrared-active bands (500–3500 cm⁻¹); the strongest at 1513 cm⁻¹ (6.6 µm), 43 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)
81 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 | 88.4 | 0.67 | 29.8 | -58.6 |
| 2 | 93.2 | 1.10 | 106.3 | +13.2 |
| 3 | 115.6 | 0.40 | 124.0 | +8.4 |
| 4 | 147.9 | 0.56 | 157.9 | +10.0 |
| 5 | 182.7 | 0.17 | 188.3 | +5.6 |
| 6 | 227.2 | 0.10 | 238.6 | +11.4 |
| 7 | 281.4 | 0.09 | 285.9 | +4.6 |
| 8 | 283.0 | 0.41 | 286.6 | +3.6 |
| 9 | 313.3 | 0.04 | 319.8 | +6.5 |
| 10 | 380.1 | 0.15 | 382.8 | +2.7 |
| 11 | 429.3 | 1.26 | 430.8 | +1.4 |
| 12 | 443.2 | 0.54 | 450.9 | +7.7 |
| 13 | 447.9 | 0.00 | 459.9 | +11.9 |
| 14 | 504.4 | 0.63 | 503.5 | -0.9 |
| 15 | 510.6 | 0.91 | 520.8 | +10.2 |
| 16 | 535.5 | 2.93 | 539.4 | +3.9 |
| 17 | 590.5 | 0.84 | 599.3 | +8.8 |
| 18 | 599.4 | 0.64 | 604.2 | +4.8 |
| 19 | 626.3 | 0.07 | 629.2 | +2.9 |
| 20 | 637.4 | 8.02 | 644.7 | +7.2 |
| 21 | 654.1 | 0.16 | 665.6 | +11.5 |
| 22 | 662.2 | 2.15 | 667.0 | +4.7 |
| 23 | 732.5 | 1.19 | 737.8 | +5.3 |
| 24 | 761.0 | 15.64 | 772.4 | +11.4 |
| 25 | 770.3 | 35.28 | 781.5 | +11.2 |
| 26 | 798.4 | 21.05 | 806.8 | +8.3 |
| 27 | 803.6 | 1.00 | 811.9 | +8.3 |
| 28 | 826.1 | 0.29 | 841.8 | +15.7 |
| 29 | 878.4 | 26.64 | 901.1 | +22.7 |
| 30 | 885.9 | 0.24 | 906.0 | +20.1 |
| 31 | 897.2 | 1.78 | 910.1 | +12.9 |
| 32 | 910.1 | 0.54 | 938.0 | +27.9 |
| 33 | 916.8 | 0.18 | 942.0 | +25.2 |
| 34 | 936.0 | 0.97 | 957.9 | +21.9 |
| 35 | 950.0 | 0.01 | 970.3 | +20.3 |
| 36 | 969.8 | 0.76 | 1000.7 | +30.8 |
| 37 | 976.7 | 0.01 | 1003.1 | +26.3 |
| 38 | 996.5 | 0.66 | 1009.7 | +13.2 |
| 39 | 1031.9 | 7.24 | 1035.1 | +3.2 |
| 40 | 1053.9 | 1.24 | 1063.3 | +9.4 |
| 41 | 1062.5 | 2.51 | 1068.1 | +5.6 |
| 42 | 1076.9 | 4.03 | 1085.8 | +8.9 |
| 43 | 1107.3 | 0.03 | 1113.5 | +6.3 |
| 44 | 1137.5 | 2.70 | 1143.7 | +6.2 |
| 45 | 1178.7 | 5.12 | 1183.6 | +4.9 |
| 46 | 1190.1 | 0.97 | 1186.4 | -3.7 |
| 47 | 1193.7 | 0.21 | 1189.1 | -4.7 |
| 48 | 1209.7 | 2.66 | 1208.5 | -1.2 |
| 49 | 1250.8 | 1.47 | 1235.2 | -15.6 |
| 50 | 1258.0 | 1.05 | 1266.3 | +8.3 |
| 51 | 1313.0 | 1.23 | 1308.7 | -4.3 |
| 52 | 1330.6 | 1.27 | 1333.2 | +2.5 |
| 53 | 1355.2 | 0.12 | 1344.5 | -10.8 |
| 54 | 1398.0 | 0.92 | 1405.7 | +7.7 |
| 55 | 1417.8 | 0.24 | 1423.2 | +5.4 |
| 56 | 1443.1 | 0.83 | 1448.3 | +5.2 |
| 57 | 1444.3 | 9.45 | 1454.9 | +10.6 |
| 58 | 1466.3 | 0.33 | 1477.6 | +11.3 |
| 59 | 1488.6 | 12.58 | 1503.0 | +14.4 |
| 60 | 1510.9 | 1.09 | 1515.4 | +4.5 |
| 61 | 1513.0 | 43.04 | 1522.0 | +9.0 |
| 62 | 1514.2 | 31.36 | 1533.1 | +18.9 |
| 63 | 1527.0 | 9.70 | 1543.1 | +16.1 |
| 64 | 1537.8 | 8.31 | 1566.3 | +28.5 |
| 65 | 1631.8 | 0.12 | 1660.9 | +29.1 |
| 66 | 1657.0 | 2.31 | 1685.4 | +28.5 |
| 67 | 1660.4 | 0.13 | 1702.7 | +42.4 |
| 68 | 1664.4 | 1.73 | 1708.2 | +43.8 |
| 69 | 1679.9 | 8.56 | 1723.7 | +43.8 |
| 70 | 3040.9 | 39.55 | 3076.5 | +35.6 |
| 71 | 3090.2 | 20.96 | 3140.8 | +50.5 |
| 72 | 3127.2 | 15.62 | 3174.2 | +47.0 |
| 73 | 3176.0 | 10.62 | 3220.0 | +44.0 |
| 74 | 3177.1 | 8.96 | 3220.9 | +43.8 |
| 75 | 3179.6 | 1.93 | 3222.1 | +42.5 |
| 76 | 3180.4 | 10.30 | 3223.1 | +42.7 |
| 77 | 3185.4 | 3.38 | 3229.1 | +43.7 |
| 78 | 3189.6 | 19.43 | 3232.5 | +42.9 |
| 79 | 3195.3 | 31.46 | 3238.7 | +43.4 |
| 80 | 3203.1 | 39.95 | 3244.7 | +41.7 |
| 81 | 3207.2 | 40.10 | 3250.7 | +43.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 9 cm⁻¹; wb97x max |Δω| 73 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-hel1-12, 2026-09-21 19:05:58 → 2026-09-21 21:12:28, 7589 s, peak 6.98 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