phenanthrene+F C14H9F
A2_3077af0137 · SMILES Fc1ccc2c(ccc3ccccc32)c1 · InChIKey ZUUPASIKQIWSAP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 1302 cm⁻¹ (7.7 µm), 69 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)
66 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 | 76.9 | 0.00 | 86.9 | +9.9 |
| 2 | 96.7 | 0.05 | 110.5 | +13.9 |
| 3 | 193.7 | 0.41 | 204.4 | +10.8 |
| 4 | 210.2 | 0.01 | 215.1 | +5.0 |
| 5 | 232.7 | 2.60 | 239.5 | +6.8 |
| 6 | 335.6 | 1.40 | 338.5 | +2.9 |
| 7 | 344.6 | 0.43 | 357.1 | +12.5 |
| 8 | 403.8 | 0.15 | 409.4 | +5.6 |
| 9 | 404.5 | 1.43 | 415.9 | +11.4 |
| 10 | 449.7 | 5.13 | 455.9 | +6.2 |
| 11 | 481.6 | 3.52 | 486.2 | +4.6 |
| 12 | 504.2 | 0.86 | 508.3 | +4.1 |
| 13 | 537.8 | 0.69 | 547.3 | +9.5 |
| 14 | 548.0 | 0.08 | 557.4 | +9.4 |
| 15 | 564.0 | 1.13 | 567.3 | +3.3 |
| 16 | 580.8 | 13.01 | 584.0 | +3.2 |
| 17 | 626.6 | 0.75 | 645.0 | +18.3 |
| 18 | 692.7 | 0.16 | 697.3 | +4.6 |
| 19 | 713.0 | 2.22 | 728.5 | +15.5 |
| 20 | 738.8 | 0.07 | 744.9 | +6.1 |
| 21 | 760.2 | 19.61 | 770.9 | +10.6 |
| 22 | 781.8 | 26.06 | 795.4 | +13.5 |
| 23 | 790.1 | 10.05 | 795.9 | +5.8 |
| 24 | 824.7 | 28.15 | 838.9 | +14.2 |
| 25 | 835.1 | 4.94 | 855.1 | +19.9 |
| 26 | 873.3 | 11.94 | 888.9 | +15.5 |
| 27 | 881.2 | 5.40 | 891.8 | +10.7 |
| 28 | 886.3 | 28.73 | 904.2 | +17.9 |
| 29 | 933.3 | 0.45 | 967.2 | +33.9 |
| 30 | 950.8 | 1.96 | 980.2 | +29.4 |
| 31 | 974.4 | 0.00 | 988.6 | +14.2 |
| 32 | 980.3 | 23.11 | 1008.1 | +27.8 |
| 33 | 986.4 | 0.02 | 1017.2 | +30.8 |
| 34 | 1018.6 | 2.27 | 1026.8 | +8.1 |
| 35 | 1071.4 | 2.26 | 1077.2 | +5.8 |
| 36 | 1122.0 | 5.04 | 1130.8 | +8.8 |
| 37 | 1166.3 | 3.51 | 1162.4 | -4.0 |
| 38 | 1188.0 | 10.56 | 1171.2 | -16.8 |
| 39 | 1189.3 | 5.69 | 1192.4 | +3.1 |
| 40 | 1203.0 | 9.21 | 1199.8 | -3.2 |
| 41 | 1241.2 | 12.90 | 1229.7 | -11.6 |
| 42 | 1265.7 | 26.55 | 1269.7 | +4.0 |
| 43 | 1302.0 | 3.75 | 1304.4 | +2.4 |
| 44 | 1302.9 | 64.94 | 1307.7 | +4.8 |
| 45 | 1338.5 | 12.13 | 1347.4 | +9.0 |
| 46 | 1387.0 | 2.06 | 1369.2 | -17.8 |
| 47 | 1391.9 | 3.34 | 1389.9 | -2.0 |
| 48 | 1431.7 | 0.06 | 1444.6 | +12.8 |
| 49 | 1467.4 | 4.60 | 1475.7 | +8.3 |
| 50 | 1479.4 | 1.33 | 1496.7 | +17.2 |
| 51 | 1516.4 | 68.37 | 1528.4 | +12.0 |
| 52 | 1548.5 | 18.55 | 1573.2 | +24.7 |
| 53 | 1586.0 | 21.46 | 1613.3 | +27.2 |
| 54 | 1625.6 | 10.36 | 1658.9 | +33.3 |
| 55 | 1665.0 | 7.45 | 1693.3 | +28.3 |
| 56 | 1678.9 | 24.36 | 1716.7 | +37.8 |
| 57 | 1680.0 | 59.11 | 1725.2 | +45.2 |
| 58 | 3176.7 | 0.65 | 3221.0 | +44.3 |
| 59 | 3179.6 | 5.14 | 3222.6 | +43.0 |
| 60 | 3189.1 | 8.07 | 3232.5 | +43.4 |
| 61 | 3197.0 | 27.66 | 3240.8 | +43.8 |
| 62 | 3203.4 | 26.74 | 3247.1 | +43.7 |
| 63 | 3209.6 | 9.20 | 3253.5 | +43.9 |
| 64 | 3212.3 | 12.12 | 3254.6 | +42.3 |
| 65 | 3218.9 | 10.34 | 3262.8 | +43.9 |
| 66 | 3229.9 | 15.25 | 3273.8 | +43.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-9, 2026-09-22 22:20:52 → 2026-09-22 23:37:24, 4591 s, peak 5.44 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