phenanthridine+CHO C14H9NO
A2_07f1fa9135 · SMILES O=Cc1ccc2ncc3ccccc3c2c1 · InChIKey JZXPGAZFLDQLJD-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1796 cm⁻¹ (5.6 µm), 233 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)
69 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 | 65.6 | 1.78 | 78.1 | +12.5 |
| 2 | 94.8 | 3.03 | 109.8 | +15.0 |
| 3 | 135.9 | 5.08 | 142.9 | +6.9 |
| 4 | 145.0 | 3.69 | 161.4 | +16.4 |
| 5 | 194.6 | 3.18 | 204.8 | +10.2 |
| 6 | 245.2 | 0.04 | 256.1 | +10.9 |
| 7 | 265.5 | 1.95 | 272.3 | +6.9 |
| 8 | 313.0 | 0.06 | 318.9 | +5.9 |
| 9 | 390.1 | 1.69 | 393.7 | +3.6 |
| 10 | 427.8 | 1.44 | 434.6 | +6.8 |
| 11 | 432.5 | 0.30 | 437.7 | +5.2 |
| 12 | 444.5 | 4.32 | 451.7 | +7.2 |
| 13 | 463.5 | 5.41 | 468.4 | +4.9 |
| 14 | 519.8 | 1.69 | 529.4 | +9.6 |
| 15 | 537.7 | 0.27 | 542.1 | +4.4 |
| 16 | 571.6 | 7.79 | 579.2 | +7.5 |
| 17 | 608.0 | 23.12 | 613.2 | +5.1 |
| 18 | 616.4 | 0.02 | 628.2 | +11.8 |
| 19 | 642.0 | 4.82 | 646.0 | +4.0 |
| 20 | 722.4 | 10.16 | 729.5 | +7.1 |
| 21 | 739.7 | 0.07 | 746.9 | +7.2 |
| 22 | 741.1 | 3.87 | 753.9 | +12.9 |
| 23 | 771.9 | 46.97 | 781.6 | +9.6 |
| 24 | 803.2 | 30.76 | 812.7 | +9.5 |
| 25 | 809.2 | 0.33 | 819.8 | +10.6 |
| 26 | 854.7 | 23.25 | 864.0 | +9.3 |
| 27 | 887.1 | 2.89 | 900.0 | +12.9 |
| 28 | 902.4 | 10.54 | 913.6 | +11.2 |
| 29 | 927.3 | 5.31 | 943.4 | +16.0 |
| 30 | 933.9 | 21.83 | 943.6 | +9.7 |
| 31 | 950.1 | 1.28 | 972.3 | +22.2 |
| 32 | 973.9 | 6.92 | 995.6 | +21.8 |
| 33 | 982.8 | 2.27 | 1003.8 | +21.0 |
| 34 | 997.3 | 0.03 | 1028.1 | +30.8 |
| 35 | 1032.5 | 0.36 | 1049.8 | +17.3 |
| 36 | 1049.8 | 0.97 | 1056.8 | +7.0 |
| 37 | 1065.2 | 4.93 | 1073.8 | +8.6 |
| 38 | 1137.1 | 3.75 | 1135.5 | -1.6 |
| 39 | 1166.5 | 3.46 | 1170.6 | +4.1 |
| 40 | 1193.1 | 10.79 | 1183.4 | -9.7 |
| 41 | 1200.9 | 103.04 | 1217.6 | +16.7 |
| 42 | 1230.8 | 6.50 | 1230.6 | -0.2 |
| 43 | 1254.1 | 15.68 | 1259.7 | +5.5 |
| 44 | 1277.3 | 29.99 | 1287.2 | +9.9 |
| 45 | 1305.0 | 3.17 | 1306.2 | +1.1 |
| 46 | 1323.4 | 0.57 | 1316.6 | -6.9 |
| 47 | 1379.1 | 0.09 | 1374.3 | -4.8 |
| 48 | 1394.1 | 13.69 | 1379.1 | -15.0 |
| 49 | 1431.0 | 49.94 | 1438.9 | +7.9 |
| 50 | 1443.3 | 0.45 | 1450.5 | +7.2 |
| 51 | 1459.8 | 7.47 | 1473.6 | +13.8 |
| 52 | 1476.6 | 21.18 | 1491.8 | +15.2 |
| 53 | 1495.8 | 1.14 | 1511.7 | +15.9 |
| 54 | 1543.3 | 0.79 | 1568.2 | +24.9 |
| 55 | 1578.0 | 12.48 | 1604.5 | +26.5 |
| 56 | 1618.0 | 20.91 | 1651.9 | +33.9 |
| 57 | 1644.0 | 78.26 | 1679.3 | +35.3 |
| 58 | 1660.3 | 39.36 | 1704.8 | +44.5 |
| 59 | 1673.9 | 21.85 | 1715.3 | +41.4 |
| 60 | 1796.3 | 233.46 | 1830.0 | +33.6 |
| 61 | 2912.3 | 183.44 | 2962.6 | +50.3 |
| 62 | 3139.8 | 27.47 | 3185.1 | +45.4 |
| 63 | 3184.3 | 8.92 | 3227.6 | +43.3 |
| 64 | 3185.0 | 5.57 | 3227.8 | +42.8 |
| 65 | 3194.7 | 8.67 | 3237.4 | +42.8 |
| 66 | 3209.4 | 23.25 | 3252.7 | +43.3 |
| 67 | 3215.7 | 7.63 | 3259.3 | +43.7 |
| 68 | 3221.8 | 8.96 | 3264.5 | +42.7 |
| 69 | 3225.5 | 6.33 | 3269.8 | +44.3 |
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, 2026-09-20 07:17:01 → 2026-09-20 08:53:03, 5762 s, peak 5.92 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