phenanthridine+CHO C14H9NO
A2_1b2d1b7caf · SMILES O=Cc1cccc2c1ncc1ccccc12 · InChIKey KJVMSSORNYVZQU-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 1817 cm⁻¹ (5.5 µm), 217 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 | 30.6 | 1.85 | 60.4 | +29.7 |
| 2 | 87.1 | 4.01 | 115.2 | +28.1 |
| 3 | 103.0 | 0.10 | 119.4 | +16.4 |
| 4 | 170.5 | 4.13 | 176.1 | +5.6 |
| 5 | 202.8 | 2.01 | 212.6 | +9.8 |
| 6 | 248.3 | 1.33 | 253.5 | +5.2 |
| 7 | 259.8 | 1.65 | 266.7 | +6.9 |
| 8 | 260.7 | 1.21 | 273.1 | +12.4 |
| 9 | 405.7 | 0.44 | 409.5 | +3.8 |
| 10 | 420.3 | 0.02 | 432.8 | +12.5 |
| 11 | 435.1 | 3.48 | 440.5 | +5.4 |
| 12 | 458.3 | 0.45 | 464.3 | +6.1 |
| 13 | 477.2 | 1.49 | 488.3 | +11.1 |
| 14 | 510.6 | 1.12 | 524.1 | +13.5 |
| 15 | 526.8 | 3.26 | 530.8 | +4.0 |
| 16 | 578.6 | 2.52 | 586.2 | +7.6 |
| 17 | 584.1 | 0.69 | 588.7 | +4.6 |
| 18 | 612.8 | 0.77 | 627.4 | +14.7 |
| 19 | 657.8 | 28.67 | 662.7 | +5.0 |
| 20 | 685.3 | 33.26 | 691.6 | +6.3 |
| 21 | 733.3 | 1.28 | 739.8 | +6.5 |
| 22 | 746.4 | 3.32 | 761.9 | +15.5 |
| 23 | 771.4 | 56.30 | 782.5 | +11.1 |
| 24 | 786.2 | 23.79 | 799.6 | +13.5 |
| 25 | 838.8 | 1.98 | 852.5 | +13.7 |
| 26 | 845.7 | 0.84 | 856.9 | +11.2 |
| 27 | 881.9 | 0.11 | 901.2 | +19.3 |
| 28 | 899.6 | 12.51 | 909.5 | +9.9 |
| 29 | 924.7 | 0.54 | 936.4 | +11.7 |
| 30 | 926.1 | 24.65 | 948.3 | +22.1 |
| 31 | 947.1 | 1.56 | 975.0 | +27.9 |
| 32 | 967.6 | 3.04 | 996.9 | +29.3 |
| 33 | 981.5 | 3.45 | 1012.5 | +31.1 |
| 34 | 995.5 | 0.11 | 1025.2 | +29.7 |
| 35 | 1026.8 | 0.04 | 1046.9 | +20.1 |
| 36 | 1062.2 | 8.34 | 1070.2 | +8.0 |
| 37 | 1093.5 | 13.02 | 1106.1 | +12.6 |
| 38 | 1119.2 | 4.86 | 1118.8 | -0.4 |
| 39 | 1166.7 | 1.69 | 1163.3 | -3.4 |
| 40 | 1198.3 | 6.13 | 1193.2 | -5.1 |
| 41 | 1208.8 | 28.59 | 1215.8 | +7.0 |
| 42 | 1227.3 | 3.94 | 1228.3 | +1.0 |
| 43 | 1255.3 | 23.59 | 1266.8 | +11.5 |
| 44 | 1276.2 | 7.39 | 1283.0 | +6.8 |
| 45 | 1293.2 | 11.69 | 1300.6 | +7.4 |
| 46 | 1332.3 | 2.40 | 1326.3 | -6.1 |
| 47 | 1371.5 | 6.55 | 1368.3 | -3.2 |
| 48 | 1394.9 | 22.85 | 1392.5 | -2.4 |
| 49 | 1417.2 | 10.65 | 1423.5 | +6.4 |
| 50 | 1444.0 | 6.61 | 1457.5 | +13.5 |
| 51 | 1478.7 | 1.28 | 1483.7 | +5.0 |
| 52 | 1493.0 | 2.24 | 1505.2 | +12.2 |
| 53 | 1506.6 | 1.00 | 1523.6 | +17.0 |
| 54 | 1536.0 | 28.20 | 1562.7 | +26.6 |
| 55 | 1580.1 | 0.32 | 1609.1 | +29.0 |
| 56 | 1624.3 | 61.01 | 1659.9 | +35.6 |
| 57 | 1645.8 | 40.38 | 1679.1 | +33.4 |
| 58 | 1654.1 | 4.33 | 1690.3 | +36.1 |
| 59 | 1673.0 | 17.02 | 1716.5 | +43.5 |
| 60 | 1817.2 | 217.17 | 1852.3 | +35.1 |
| 61 | 2859.5 | 198.10 | 2912.3 | +52.8 |
| 62 | 3136.4 | 26.65 | 3182.2 | +45.8 |
| 63 | 3179.7 | 7.46 | 3223.4 | +43.7 |
| 64 | 3185.1 | 3.00 | 3228.1 | +42.9 |
| 65 | 3192.9 | 8.72 | 3236.0 | +43.0 |
| 66 | 3199.7 | 15.86 | 3243.5 | +43.7 |
| 67 | 3208.9 | 9.11 | 3252.2 | +43.3 |
| 68 | 3214.3 | 19.52 | 3257.7 | +43.3 |
| 69 | 3224.8 | 26.91 | 3269.0 | +44.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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 20:46:31 → 2026-09-20 22:15:54, 5362 s, peak 5.91 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