phenanthridine+F C13H8FN
A2_2ce877d5e9 · SMILES Fc1ccc2c(cnc3ccccc32)c1 · InChIKey KTVFWLLRBXJBEP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 779 cm⁻¹ (12.8 µm), 60 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)
63 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 | 75.8 | 0.00 | 85.7 | +9.9 |
| 2 | 103.4 | 0.04 | 115.3 | +11.9 |
| 3 | 191.1 | 2.38 | 201.8 | +10.7 |
| 4 | 206.3 | 0.01 | 211.8 | +5.6 |
| 5 | 237.5 | 0.42 | 244.6 | +7.1 |
| 6 | 336.4 | 1.95 | 340.3 | +3.8 |
| 7 | 348.1 | 0.05 | 360.5 | +12.4 |
| 8 | 415.6 | 4.11 | 419.9 | +4.3 |
| 9 | 420.4 | 1.22 | 430.7 | +10.4 |
| 10 | 451.5 | 4.13 | 455.8 | +4.3 |
| 11 | 483.4 | 1.79 | 488.8 | +5.3 |
| 12 | 507.1 | 0.32 | 512.0 | +4.9 |
| 13 | 544.1 | 0.04 | 553.1 | +9.0 |
| 14 | 556.0 | 1.64 | 567.4 | +11.4 |
| 15 | 564.7 | 0.55 | 568.6 | +3.8 |
| 16 | 583.8 | 11.80 | 586.7 | +3.0 |
| 17 | 633.2 | 0.12 | 648.3 | +15.1 |
| 18 | 694.7 | 0.07 | 699.4 | +4.7 |
| 19 | 719.3 | 1.60 | 734.0 | +14.7 |
| 20 | 738.5 | 0.70 | 745.1 | +6.6 |
| 21 | 778.7 | 59.74 | 789.9 | +11.2 |
| 22 | 790.9 | 2.69 | 803.0 | +12.0 |
| 23 | 810.0 | 15.29 | 815.1 | +5.1 |
| 24 | 840.4 | 18.45 | 858.5 | +18.2 |
| 25 | 873.4 | 12.82 | 885.7 | +12.3 |
| 26 | 878.2 | 21.12 | 888.9 | +10.7 |
| 27 | 884.2 | 0.00 | 900.8 | +16.6 |
| 28 | 946.5 | 0.68 | 971.2 | +24.7 |
| 29 | 950.8 | 4.31 | 979.0 | +28.2 |
| 30 | 966.5 | 7.62 | 989.3 | +22.8 |
| 31 | 981.0 | 21.38 | 991.4 | +10.3 |
| 32 | 993.3 | 0.19 | 1020.5 | +27.2 |
| 33 | 1021.1 | 0.46 | 1029.1 | +8.0 |
| 34 | 1064.5 | 2.99 | 1071.5 | +7.0 |
| 35 | 1131.3 | 6.28 | 1133.2 | +1.9 |
| 36 | 1160.4 | 0.38 | 1160.3 | -0.0 |
| 37 | 1177.9 | 15.50 | 1171.8 | -6.0 |
| 38 | 1197.4 | 9.33 | 1197.4 | +0.0 |
| 39 | 1233.4 | 22.14 | 1229.8 | -3.6 |
| 40 | 1268.7 | 14.00 | 1279.7 | +11.0 |
| 41 | 1291.5 | 48.03 | 1285.5 | -6.0 |
| 42 | 1302.5 | 20.26 | 1304.6 | +2.1 |
| 43 | 1336.7 | 20.90 | 1338.9 | +2.1 |
| 44 | 1376.4 | 0.39 | 1371.3 | -5.1 |
| 45 | 1401.7 | 21.29 | 1396.2 | -5.5 |
| 46 | 1422.1 | 0.22 | 1434.2 | +12.1 |
| 47 | 1453.3 | 0.86 | 1460.6 | +7.3 |
| 48 | 1480.6 | 6.97 | 1504.4 | +23.8 |
| 49 | 1508.2 | 30.61 | 1521.8 | +13.6 |
| 50 | 1533.6 | 51.49 | 1556.1 | +22.4 |
| 51 | 1585.7 | 34.77 | 1615.1 | +29.4 |
| 52 | 1626.6 | 25.64 | 1661.0 | +34.4 |
| 53 | 1651.5 | 27.21 | 1685.8 | +34.3 |
| 54 | 1668.3 | 8.13 | 1707.7 | +39.3 |
| 55 | 1680.3 | 39.86 | 1722.5 | +42.2 |
| 56 | 3139.9 | 28.79 | 3185.0 | +45.1 |
| 57 | 3187.1 | 1.39 | 3230.2 | +43.1 |
| 58 | 3198.7 | 12.76 | 3242.5 | +43.9 |
| 59 | 3207.8 | 11.71 | 3251.8 | +43.9 |
| 60 | 3214.2 | 12.53 | 3256.9 | +42.8 |
| 61 | 3216.3 | 4.77 | 3259.5 | +43.2 |
| 62 | 3220.4 | 17.04 | 3263.4 | +43.0 |
| 63 | 3228.8 | 10.09 | 3272.4 | +43.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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, 2026-09-22 14:18:58 → 2026-09-22 15:28:29, 4171 s, peak 5.26 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