phenanthridine+OH C13H9NO
A2_11a9a9ada2 · SMILES Oc1ccc2c(cnc3ccccc32)c1 · InChIKey FHBPTNGPNJRXRD-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1349 cm⁻¹ (7.4 µm), 98 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 | 75.3 | 0.16 | 86.8 | +11.5 |
| 2 | 103.6 | 0.19 | 116.5 | +12.9 |
| 3 | 188.7 | 0.19 | 200.8 | +12.2 |
| 4 | 207.1 | 1.20 | 213.6 | +6.5 |
| 5 | 236.4 | 1.43 | 243.5 | +7.2 |
| 6 | 339.9 | 47.56 | 344.9 | +5.0 |
| 7 | 340.6 | 54.44 | 356.7 | +16.1 |
| 8 | 344.7 | 23.05 | 407.5 | +62.7 |
| 9 | 417.4 | 3.12 | 424.1 | +6.7 |
| 10 | 418.5 | 3.00 | 429.6 | +11.1 |
| 11 | 452.4 | 3.29 | 457.1 | +4.7 |
| 12 | 485.9 | 1.69 | 492.9 | +7.0 |
| 13 | 508.1 | 0.54 | 512.9 | +4.8 |
| 14 | 543.5 | 0.01 | 552.0 | +8.5 |
| 15 | 559.6 | 3.57 | 568.9 | +9.3 |
| 16 | 565.0 | 0.15 | 570.7 | +5.7 |
| 17 | 590.2 | 8.89 | 593.7 | +3.5 |
| 18 | 640.0 | 1.04 | 654.7 | +14.7 |
| 19 | 699.2 | 0.74 | 704.6 | +5.4 |
| 20 | 722.8 | 2.03 | 737.3 | +14.5 |
| 21 | 740.4 | 0.94 | 745.5 | +5.1 |
| 22 | 777.6 | 60.64 | 789.3 | +11.6 |
| 23 | 787.9 | 3.82 | 801.5 | +13.6 |
| 24 | 812.0 | 15.44 | 817.5 | +5.5 |
| 25 | 828.2 | 14.49 | 848.4 | +20.3 |
| 26 | 877.1 | 8.23 | 887.7 | +10.6 |
| 27 | 879.1 | 26.73 | 890.2 | +11.0 |
| 28 | 883.7 | 1.24 | 899.8 | +16.2 |
| 29 | 929.1 | 0.10 | 960.8 | +31.7 |
| 30 | 949.2 | 2.07 | 972.1 | +23.0 |
| 31 | 963.8 | 10.51 | 987.0 | +23.1 |
| 32 | 977.5 | 27.11 | 987.2 | +9.7 |
| 33 | 990.4 | 0.22 | 1017.9 | +27.5 |
| 34 | 1020.2 | 0.25 | 1028.0 | +7.8 |
| 35 | 1064.7 | 4.51 | 1071.7 | +7.0 |
| 36 | 1133.0 | 17.84 | 1132.0 | -0.9 |
| 37 | 1175.1 | 3.89 | 1169.5 | -5.6 |
| 38 | 1181.0 | 43.81 | 1184.4 | +3.4 |
| 39 | 1197.3 | 28.93 | 1197.8 | +0.5 |
| 40 | 1230.6 | 85.63 | 1237.8 | +7.2 |
| 41 | 1238.1 | 21.08 | 1252.8 | +14.7 |
| 42 | 1271.6 | 15.93 | 1283.0 | +11.3 |
| 43 | 1297.0 | 42.47 | 1290.7 | -6.3 |
| 44 | 1317.0 | 65.00 | 1320.0 | +3.1 |
| 45 | 1348.8 | 97.97 | 1352.8 | +3.9 |
| 46 | 1378.5 | 2.22 | 1376.4 | -2.0 |
| 47 | 1408.5 | 4.80 | 1405.0 | -3.5 |
| 48 | 1435.4 | 19.44 | 1444.4 | +9.0 |
| 49 | 1453.9 | 1.82 | 1464.8 | +10.8 |
| 50 | 1498.7 | 16.01 | 1518.4 | +19.7 |
| 51 | 1512.5 | 15.08 | 1529.2 | +16.7 |
| 52 | 1535.4 | 66.26 | 1559.3 | +23.9 |
| 53 | 1586.5 | 57.25 | 1616.0 | +29.5 |
| 54 | 1626.3 | 39.55 | 1661.2 | +34.8 |
| 55 | 1651.0 | 6.42 | 1687.1 | +36.1 |
| 56 | 1668.8 | 4.37 | 1707.0 | +38.2 |
| 57 | 1687.0 | 63.56 | 1728.1 | +41.1 |
| 58 | 3138.2 | 30.53 | 3183.5 | +45.3 |
| 59 | 3167.9 | 22.02 | 3212.5 | +44.6 |
| 60 | 3184.7 | 1.60 | 3228.2 | +43.5 |
| 61 | 3196.8 | 10.40 | 3240.8 | +43.9 |
| 62 | 3206.1 | 0.53 | 3249.1 | +43.0 |
| 63 | 3206.5 | 23.00 | 3250.4 | +43.9 |
| 64 | 3217.9 | 22.82 | 3261.1 | +43.2 |
| 65 | 3218.9 | 17.09 | 3264.0 | +45.1 |
| 66 | 3751.8 | 64.09 | 3791.0 | +39.1 |
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-hel1-12, 2026-09-20 19:05:02 → 2026-09-20 20:15:40, 4238 s, peak 5.23 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