phenanthridine+CHO C14H9NO
A2_101910c9ef · SMILES O=Cc1ccc2cnc3ccccc3c2c1 · InChIKey VGEQJUIRGVNKMO-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 1800 cm⁻¹ (5.6 µm), 224 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 | 65.4 | 3.62 | 78.1 | +12.8 |
| 2 | 94.8 | 3.11 | 110.4 | +15.6 |
| 3 | 134.9 | 4.04 | 142.1 | +7.2 |
| 4 | 145.1 | 1.13 | 162.6 | +17.6 |
| 5 | 189.5 | 2.25 | 200.4 | +11.0 |
| 6 | 254.5 | 1.11 | 265.3 | +10.8 |
| 7 | 266.0 | 2.12 | 273.3 | +7.3 |
| 8 | 303.1 | 3.32 | 309.8 | +6.7 |
| 9 | 386.7 | 0.78 | 389.4 | +2.7 |
| 10 | 431.3 | 0.24 | 439.7 | +8.4 |
| 11 | 443.3 | 3.36 | 449.4 | +6.2 |
| 12 | 447.9 | 6.16 | 452.0 | +4.2 |
| 13 | 460.8 | 8.59 | 466.3 | +5.4 |
| 14 | 519.2 | 1.84 | 528.6 | +9.4 |
| 15 | 539.8 | 0.52 | 545.0 | +5.3 |
| 16 | 582.8 | 0.24 | 590.9 | +8.1 |
| 17 | 601.7 | 19.54 | 606.7 | +5.0 |
| 18 | 617.5 | 2.90 | 631.1 | +13.6 |
| 19 | 639.3 | 2.82 | 642.8 | +3.5 |
| 20 | 722.2 | 7.74 | 728.5 | +6.4 |
| 21 | 730.3 | 1.83 | 737.1 | +6.9 |
| 22 | 735.8 | 1.53 | 750.4 | +14.6 |
| 23 | 781.7 | 58.38 | 792.8 | +11.0 |
| 24 | 809.3 | 0.69 | 819.8 | +10.5 |
| 25 | 812.2 | 28.16 | 820.2 | +8.0 |
| 26 | 832.9 | 15.25 | 840.4 | +7.5 |
| 27 | 890.8 | 0.02 | 905.3 | +14.5 |
| 28 | 900.5 | 33.14 | 912.3 | +11.8 |
| 29 | 930.2 | 4.52 | 944.3 | +14.0 |
| 30 | 933.6 | 17.14 | 945.2 | +11.6 |
| 31 | 948.2 | 5.44 | 968.5 | +20.3 |
| 32 | 963.7 | 3.93 | 987.9 | +24.2 |
| 33 | 976.9 | 4.30 | 1000.1 | +23.3 |
| 34 | 996.4 | 0.07 | 1025.1 | +28.7 |
| 35 | 1033.0 | 0.43 | 1050.3 | +17.3 |
| 36 | 1051.7 | 1.16 | 1059.3 | +7.6 |
| 37 | 1063.7 | 5.01 | 1072.0 | +8.3 |
| 38 | 1132.4 | 5.48 | 1130.8 | -1.6 |
| 39 | 1175.3 | 0.69 | 1173.6 | -1.6 |
| 40 | 1185.9 | 3.51 | 1180.0 | -6.0 |
| 41 | 1198.3 | 98.93 | 1215.3 | +17.0 |
| 42 | 1226.4 | 6.61 | 1225.0 | -1.4 |
| 43 | 1254.2 | 9.90 | 1260.0 | +5.8 |
| 44 | 1274.7 | 17.33 | 1285.3 | +10.6 |
| 45 | 1304.1 | 1.00 | 1305.4 | +1.3 |
| 46 | 1327.4 | 0.46 | 1324.5 | -2.8 |
| 47 | 1368.5 | 0.90 | 1357.1 | -11.4 |
| 48 | 1402.6 | 3.89 | 1391.9 | -10.7 |
| 49 | 1432.9 | 38.49 | 1440.3 | +7.5 |
| 50 | 1440.9 | 4.33 | 1447.6 | +6.6 |
| 51 | 1453.5 | 2.30 | 1470.4 | +16.9 |
| 52 | 1469.6 | 19.98 | 1483.7 | +14.1 |
| 53 | 1506.8 | 0.67 | 1522.8 | +16.0 |
| 54 | 1542.2 | 21.68 | 1566.7 | +24.5 |
| 55 | 1574.5 | 9.27 | 1600.9 | +26.4 |
| 56 | 1619.2 | 13.66 | 1652.1 | +32.9 |
| 57 | 1646.6 | 25.46 | 1682.1 | +35.5 |
| 58 | 1661.7 | 14.02 | 1706.7 | +45.0 |
| 59 | 1670.3 | 6.38 | 1714.2 | +43.9 |
| 60 | 1800.4 | 223.66 | 1834.2 | +33.8 |
| 61 | 2916.4 | 176.61 | 2966.7 | +50.3 |
| 62 | 3141.3 | 28.67 | 3186.5 | +45.1 |
| 63 | 3182.3 | 4.01 | 3225.3 | +43.0 |
| 64 | 3189.9 | 1.22 | 3232.5 | +42.6 |
| 65 | 3198.0 | 19.82 | 3241.2 | +43.2 |
| 66 | 3202.1 | 14.31 | 3245.1 | +43.0 |
| 67 | 3212.7 | 15.94 | 3256.6 | +43.9 |
| 68 | 3221.9 | 14.31 | 3264.7 | +42.7 |
| 69 | 3228.4 | 3.71 | 3273.5 | +45.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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 15:59:10 → 2026-09-20 17:25:27, 5177 s, peak 5.76 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