phenanthrene+CHO C15H10O
A2_16ec607c96 · SMILES O=Cc1cc2ccccc2c2ccccc12 · InChIKey QECIGCMPORCORE-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1787 cm⁻¹ (5.6 µm), 323 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)
72 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 | 63.4 | 2.01 | 86.2 | +22.8 |
| 2 | 96.6 | 0.12 | 106.8 | +10.2 |
| 3 | 113.0 | 0.47 | 126.7 | +13.6 |
| 4 | 178.1 | 9.15 | 182.1 | +4.0 |
| 5 | 218.1 | 6.35 | 226.3 | +8.3 |
| 6 | 250.3 | 0.06 | 257.8 | +7.5 |
| 7 | 251.9 | 1.30 | 261.6 | +9.7 |
| 8 | 328.5 | 0.46 | 330.0 | +1.5 |
| 9 | 363.7 | 0.15 | 366.6 | +2.8 |
| 10 | 414.6 | 0.78 | 418.9 | +4.3 |
| 11 | 420.6 | 0.92 | 428.5 | +7.9 |
| 12 | 445.3 | 2.14 | 453.3 | +8.1 |
| 13 | 463.2 | 3.53 | 468.1 | +4.9 |
| 14 | 512.2 | 6.74 | 518.5 | +6.2 |
| 15 | 523.9 | 1.25 | 532.2 | +8.3 |
| 16 | 563.0 | 0.10 | 570.2 | +7.3 |
| 17 | 611.6 | 0.06 | 622.7 | +11.1 |
| 18 | 618.9 | 2.80 | 624.1 | +5.2 |
| 19 | 633.8 | 6.63 | 638.0 | +4.2 |
| 20 | 716.1 | 5.25 | 722.2 | +6.1 |
| 21 | 743.0 | 19.16 | 757.2 | +14.2 |
| 22 | 763.9 | 22.77 | 769.5 | +5.6 |
| 23 | 765.1 | 23.17 | 773.4 | +8.4 |
| 24 | 775.0 | 44.16 | 785.2 | +10.2 |
| 25 | 791.7 | 15.20 | 798.2 | +6.5 |
| 26 | 809.7 | 0.25 | 822.8 | +13.0 |
| 27 | 873.9 | 2.91 | 890.5 | +16.6 |
| 28 | 885.9 | 0.68 | 894.0 | +8.0 |
| 29 | 889.2 | 0.21 | 906.5 | +17.3 |
| 30 | 916.0 | 14.20 | 934.9 | +18.9 |
| 31 | 948.8 | 0.77 | 979.6 | +30.8 |
| 32 | 964.4 | 3.61 | 991.7 | +27.3 |
| 33 | 989.8 | 0.00 | 1019.3 | +29.5 |
| 34 | 1008.9 | 0.65 | 1027.7 | +18.8 |
| 35 | 1019.7 | 1.00 | 1034.3 | +14.5 |
| 36 | 1020.5 | 0.35 | 1036.3 | +15.8 |
| 37 | 1071.0 | 9.90 | 1076.9 | +6.0 |
| 38 | 1072.5 | 8.98 | 1081.2 | +8.7 |
| 39 | 1091.8 | 37.79 | 1102.4 | +10.5 |
| 40 | 1138.1 | 11.62 | 1147.7 | +9.6 |
| 41 | 1180.0 | 9.80 | 1178.8 | -1.2 |
| 42 | 1200.0 | 0.20 | 1193.7 | -6.3 |
| 43 | 1204.2 | 5.54 | 1199.6 | -4.6 |
| 44 | 1238.5 | 34.32 | 1240.2 | +1.7 |
| 45 | 1262.0 | 7.99 | 1248.4 | -13.6 |
| 46 | 1283.0 | 19.14 | 1289.8 | +6.7 |
| 47 | 1324.1 | 6.92 | 1327.9 | +3.8 |
| 48 | 1334.8 | 0.75 | 1340.0 | +5.2 |
| 49 | 1372.2 | 4.97 | 1361.5 | -10.7 |
| 50 | 1395.0 | 6.39 | 1391.1 | -3.9 |
| 51 | 1426.8 | 22.09 | 1444.7 | +17.9 |
| 52 | 1467.2 | 4.86 | 1475.2 | +8.0 |
| 53 | 1475.6 | 1.50 | 1483.8 | +8.3 |
| 54 | 1488.2 | 20.21 | 1503.9 | +15.7 |
| 55 | 1502.2 | 21.32 | 1512.1 | +9.9 |
| 56 | 1546.1 | 15.14 | 1569.7 | +23.7 |
| 57 | 1583.5 | 16.07 | 1608.3 | +24.8 |
| 58 | 1623.2 | 8.12 | 1655.9 | +32.7 |
| 59 | 1652.8 | 4.29 | 1678.7 | +25.9 |
| 60 | 1666.6 | 6.92 | 1707.0 | +40.3 |
| 61 | 1672.3 | 25.96 | 1716.3 | +44.0 |
| 62 | 1787.1 | 323.43 | 1820.8 | +33.7 |
| 63 | 2897.5 | 135.92 | 2949.6 | +52.0 |
| 64 | 3167.4 | 7.09 | 3213.5 | +46.1 |
| 65 | 3183.3 | 5.41 | 3225.9 | +42.6 |
| 66 | 3186.9 | 3.42 | 3229.8 | +42.9 |
| 67 | 3192.7 | 15.06 | 3235.5 | +42.8 |
| 68 | 3202.3 | 32.38 | 3245.6 | +43.3 |
| 69 | 3210.1 | 10.25 | 3252.9 | +42.8 |
| 70 | 3215.5 | 17.61 | 3259.6 | +44.1 |
| 71 | 3229.8 | 26.89 | 3276.4 | +46.6 |
| 72 | 3259.2 | 6.47 | 3304.3 | +45.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 15 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-hel1-10, 2026-09-20 14:35:27 → 2026-09-20 16:08:47, 5599 s, peak 6.2 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