phenanthrene C14H10
A_541c53d1a5 · SMILES c1ccc2c(c1)ccc1ccccc12 · InChIKey YNPNZTXNASCQKK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 753 cm⁻¹ (13.3 µm), 61 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 | 96.3 | 0.00 | 108.3 | +12.0 |
| 2 | 102.6 | 0.55 | 112.5 | +9.9 |
| 3 | 232.9 | 2.32 | 239.6 | +6.8 |
| 4 | 245.4 | 0.00 | 254.2 | +8.8 |
| 5 | 248.7 | 0.36 | 256.6 | +7.9 |
| 6 | 401.8 | 0.00 | 413.0 | +11.3 |
| 7 | 411.4 | 0.42 | 415.1 | +3.7 |
| 8 | 440.6 | 4.03 | 446.3 | +5.7 |
| 9 | 446.3 | 1.80 | 449.6 | +3.3 |
| 10 | 505.6 | 0.72 | 509.5 | +3.9 |
| 11 | 509.9 | 2.83 | 520.3 | +10.4 |
| 12 | 550.0 | 0.00 | 554.8 | +4.8 |
| 13 | 558.3 | 0.35 | 561.6 | +3.3 |
| 14 | 598.2 | 0.00 | 613.1 | +15.0 |
| 15 | 632.0 | 5.18 | 635.3 | +3.3 |
| 16 | 725.7 | 0.34 | 731.8 | +6.1 |
| 17 | 726.9 | 1.43 | 732.2 | +5.3 |
| 18 | 727.7 | 2.52 | 739.5 | +11.8 |
| 19 | 752.7 | 60.61 | 761.4 | +8.7 |
| 20 | 769.1 | 0.00 | 781.6 | +12.5 |
| 21 | 806.0 | 0.00 | 817.8 | +11.8 |
| 22 | 832.9 | 46.09 | 847.0 | +14.1 |
| 23 | 843.7 | 0.11 | 850.1 | +6.3 |
| 24 | 879.8 | 0.00 | 898.9 | +19.2 |
| 25 | 885.9 | 9.79 | 899.1 | +13.2 |
| 26 | 890.8 | 1.50 | 900.9 | +10.1 |
| 27 | 936.5 | 0.00 | 968.6 | +32.1 |
| 28 | 951.4 | 3.61 | 979.8 | +28.4 |
| 29 | 969.9 | 0.00 | 1004.4 | +34.5 |
| 30 | 985.2 | 0.03 | 1015.5 | +30.2 |
| 31 | 986.1 | 0.00 | 1016.9 | +30.8 |
| 32 | 1017.8 | 1.02 | 1026.2 | +8.4 |
| 33 | 1070.2 | 4.24 | 1076.8 | +6.6 |
| 34 | 1073.0 | 0.71 | 1078.8 | +5.7 |
| 35 | 1121.6 | 0.94 | 1129.3 | +7.7 |
| 36 | 1174.3 | 1.36 | 1163.4 | -10.9 |
| 37 | 1187.1 | 0.02 | 1177.4 | -9.8 |
| 38 | 1197.6 | 0.31 | 1195.5 | -2.1 |
| 39 | 1199.2 | 0.52 | 1199.7 | +0.5 |
| 40 | 1238.3 | 1.80 | 1229.0 | -9.3 |
| 41 | 1253.2 | 0.46 | 1258.5 | +5.3 |
| 42 | 1280.6 | 9.80 | 1285.6 | +5.0 |
| 43 | 1311.3 | 0.02 | 1314.4 | +3.1 |
| 44 | 1335.5 | 1.59 | 1341.5 | +6.0 |
| 45 | 1387.1 | 0.09 | 1365.7 | -21.3 |
| 46 | 1390.9 | 1.59 | 1390.3 | -0.6 |
| 47 | 1461.2 | 0.25 | 1469.2 | +8.0 |
| 48 | 1468.2 | 1.36 | 1477.7 | +9.5 |
| 49 | 1486.4 | 2.70 | 1502.2 | +15.8 |
| 50 | 1507.3 | 11.95 | 1515.6 | +8.3 |
| 51 | 1553.4 | 5.98 | 1576.8 | +23.4 |
| 52 | 1581.3 | 1.56 | 1606.8 | +25.5 |
| 53 | 1623.5 | 0.04 | 1656.4 | +32.9 |
| 54 | 1661.6 | 3.94 | 1689.1 | +27.4 |
| 55 | 1673.2 | 0.38 | 1710.9 | +37.7 |
| 56 | 1678.2 | 0.38 | 1723.8 | +45.6 |
| 57 | 3174.1 | 0.22 | 3218.5 | +44.5 |
| 58 | 3177.3 | 5.60 | 3220.9 | +43.6 |
| 59 | 3178.3 | 3.74 | 3221.3 | +43.0 |
| 60 | 3187.4 | 0.03 | 3231.1 | +43.6 |
| 61 | 3189.1 | 13.01 | 3232.5 | +43.4 |
| 62 | 3194.7 | 45.48 | 3238.2 | +43.6 |
| 63 | 3201.6 | 43.75 | 3245.5 | +43.9 |
| 64 | 3205.3 | 0.72 | 3248.4 | +43.0 |
| 65 | 3211.3 | 30.29 | 3255.1 | +43.8 |
| 66 | 3223.3 | 28.96 | 3269.1 | +45.8 |
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, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-18 12:27:48 → 2026-09-18 13:32:54, 3905 s, peak 4.95 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