phenanthrene+CF3 C15H9F3
A2_238c9ced38 · SMILES FC(F)(F)c1cccc2c1ccc1ccccc12 · InChIKey IGWLTFCZFBTWGX-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1175 cm⁻¹ (8.5 µm), 252 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)
75 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 | 51.1 | 0.04 | 63.3 | +12.2 |
| 2 | 69.9 | 0.04 | 87.3 | +17.4 |
| 3 | 98.3 | 0.23 | 110.7 | +12.4 |
| 4 | 140.6 | 0.45 | 150.3 | +9.7 |
| 5 | 145.6 | 0.95 | 152.6 | +7.0 |
| 6 | 228.6 | 1.74 | 233.8 | +5.2 |
| 7 | 242.4 | 0.07 | 253.8 | +11.4 |
| 8 | 250.9 | 0.47 | 254.4 | +3.5 |
| 9 | 306.1 | 0.61 | 312.9 | +6.8 |
| 10 | 338.0 | 0.56 | 344.1 | +6.1 |
| 11 | 357.5 | 2.70 | 360.8 | +3.3 |
| 12 | 414.3 | 1.12 | 424.4 | +10.1 |
| 13 | 436.5 | 2.37 | 440.5 | +4.0 |
| 14 | 480.7 | 0.27 | 484.5 | +3.8 |
| 15 | 484.6 | 1.75 | 492.7 | +8.1 |
| 16 | 510.0 | 2.81 | 518.5 | +8.5 |
| 17 | 515.7 | 1.49 | 520.7 | +5.0 |
| 18 | 543.4 | 0.05 | 549.5 | +6.1 |
| 19 | 570.2 | 0.20 | 574.9 | +4.8 |
| 20 | 585.3 | 0.13 | 594.7 | +9.3 |
| 21 | 590.9 | 3.23 | 597.1 | +6.2 |
| 22 | 646.3 | 21.47 | 650.4 | +4.0 |
| 23 | 651.8 | 1.48 | 663.6 | +11.8 |
| 24 | 709.0 | 9.18 | 717.3 | +8.3 |
| 25 | 726.5 | 1.51 | 732.5 | +6.0 |
| 26 | 728.8 | 3.88 | 736.0 | +7.3 |
| 27 | 765.9 | 8.90 | 777.5 | +11.6 |
| 28 | 774.5 | 45.20 | 785.6 | +11.1 |
| 29 | 824.9 | 40.39 | 833.0 | +8.2 |
| 30 | 827.3 | 3.33 | 836.4 | +9.1 |
| 31 | 841.4 | 3.00 | 857.6 | +16.3 |
| 32 | 855.4 | 3.93 | 861.3 | +5.9 |
| 33 | 881.7 | 2.81 | 898.9 | +17.3 |
| 34 | 892.6 | 4.37 | 901.1 | +8.5 |
| 35 | 927.2 | 2.94 | 951.8 | +24.6 |
| 36 | 946.9 | 0.00 | 976.3 | +29.4 |
| 37 | 969.0 | 0.42 | 999.6 | +30.6 |
| 38 | 977.8 | 4.82 | 1008.5 | +30.8 |
| 39 | 988.6 | 0.45 | 1017.8 | +29.2 |
| 40 | 1040.6 | 25.47 | 1049.3 | +8.7 |
| 41 | 1072.8 | 14.71 | 1079.9 | +7.0 |
| 42 | 1108.3 | 22.06 | 1110.3 | +2.0 |
| 43 | 1128.5 | 61.39 | 1137.4 | +8.9 |
| 44 | 1174.6 | 252.30 | 1171.1 | -3.6 |
| 45 | 1179.9 | 35.18 | 1189.1 | +9.3 |
| 46 | 1189.8 | 70.20 | 1199.8 | +10.0 |
| 47 | 1205.6 | 55.06 | 1207.3 | +1.7 |
| 48 | 1211.9 | 9.72 | 1215.4 | +3.5 |
| 49 | 1236.5 | 12.31 | 1237.0 | +0.5 |
| 50 | 1246.8 | 26.84 | 1243.2 | -3.6 |
| 51 | 1279.4 | 11.23 | 1284.3 | +4.9 |
| 52 | 1299.8 | 6.84 | 1305.6 | +5.8 |
| 53 | 1319.9 | 191.88 | 1332.8 | +12.9 |
| 54 | 1348.7 | 121.66 | 1364.6 | +16.0 |
| 55 | 1386.5 | 0.48 | 1367.5 | -18.9 |
| 56 | 1392.5 | 7.19 | 1396.7 | +4.1 |
| 57 | 1439.6 | 16.11 | 1450.6 | +10.9 |
| 58 | 1471.1 | 4.43 | 1477.9 | +6.8 |
| 59 | 1489.6 | 4.98 | 1504.0 | +14.4 |
| 60 | 1509.0 | 7.75 | 1521.7 | +12.6 |
| 61 | 1553.3 | 17.46 | 1578.7 | +25.4 |
| 62 | 1580.3 | 0.46 | 1606.9 | +26.6 |
| 63 | 1626.9 | 4.54 | 1658.9 | +32.0 |
| 64 | 1662.2 | 0.50 | 1693.0 | +30.8 |
| 65 | 1668.2 | 5.13 | 1704.1 | +36.0 |
| 66 | 1680.7 | 1.37 | 1723.6 | +43.0 |
| 67 | 3180.7 | 0.81 | 3224.3 | +43.7 |
| 68 | 3186.0 | 8.21 | 3229.1 | +43.1 |
| 69 | 3192.1 | 16.86 | 3235.1 | +43.0 |
| 70 | 3199.5 | 16.37 | 3242.7 | +43.2 |
| 71 | 3206.4 | 20.88 | 3249.3 | +42.9 |
| 72 | 3215.3 | 7.68 | 3259.4 | +44.0 |
| 73 | 3230.7 | 23.31 | 3276.8 | +46.1 |
| 74 | 3238.4 | 5.13 | 3282.4 | +44.0 |
| 75 | 3251.9 | 4.33 | 3296.9 | +45.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 9 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-21 19:33:32 → 2026-09-21 21:43:16, 7783 s, peak 7.09 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