phenanthridine+CONH2 C14H10N2O
A2_2a88c6ce4f · SMILES NC(=O)c1cccc2cnc3ccccc3c12 · InChIKey IKBOJGPAGNHCMU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 1784 cm⁻¹ (5.6 µm), 303 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)
75 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 | 40.6 | 13.77 | 75.6 | +35.0 |
| 2 | 70.7 | 2.86 | 90.8 | +20.1 |
| 3 | 94.0 | 0.37 | 109.1 | +15.1 |
| 4 | 148.9 | 2.39 | 165.9 | +17.0 |
| 5 | 166.3 | 1.56 | 175.7 | +9.5 |
| 6 | 217.5 | 2.06 | 227.8 | +10.3 |
| 7 | 242.3 | 2.03 | 252.3 | +10.0 |
| 8 | 279.1 | 3.16 | 291.3 | +12.2 |
| 9 | 322.7 | 19.50 | 330.1 | +7.3 |
| 10 | 333.6 | 219.17 | 371.4 | +37.9 |
| 11 | 368.4 | 17.77 | 392.5 | +24.1 |
| 12 | 433.0 | 4.24 | 440.4 | +7.4 |
| 13 | 435.1 | 0.59 | 444.9 | +9.8 |
| 14 | 475.7 | 0.49 | 486.0 | +10.3 |
| 15 | 494.7 | 2.08 | 508.4 | +13.7 |
| 16 | 514.7 | 1.20 | 520.9 | +6.2 |
| 17 | 537.1 | 6.15 | 548.6 | +11.4 |
| 18 | 560.4 | 2.53 | 567.5 | +7.1 |
| 19 | 569.4 | 9.00 | 583.5 | +14.1 |
| 20 | 583.8 | 6.14 | 599.7 | +16.0 |
| 21 | 617.8 | 27.04 | 628.2 | +10.4 |
| 22 | 649.9 | 0.17 | 660.7 | +10.8 |
| 23 | 681.4 | 10.56 | 692.0 | +10.6 |
| 24 | 739.0 | 11.23 | 747.4 | +8.4 |
| 25 | 742.0 | 5.36 | 756.6 | +14.6 |
| 26 | 770.4 | 49.16 | 786.9 | +16.5 |
| 27 | 790.4 | 15.11 | 806.3 | +16.0 |
| 28 | 798.5 | 10.06 | 807.9 | +9.4 |
| 29 | 799.5 | 5.90 | 815.9 | +16.4 |
| 30 | 832.0 | 4.72 | 850.8 | +18.8 |
| 31 | 849.1 | 1.65 | 858.3 | +9.2 |
| 32 | 894.1 | 0.81 | 913.5 | +19.4 |
| 33 | 931.0 | 3.24 | 954.8 | +23.8 |
| 34 | 959.7 | 3.32 | 984.3 | +24.6 |
| 35 | 971.0 | 2.75 | 998.7 | +27.7 |
| 36 | 985.2 | 3.88 | 1002.5 | +17.3 |
| 37 | 992.4 | 6.06 | 1019.3 | +26.9 |
| 38 | 996.0 | 0.39 | 1026.2 | +30.2 |
| 39 | 1018.1 | 0.60 | 1030.0 | +12.0 |
| 40 | 1071.2 | 2.57 | 1083.0 | +11.8 |
| 41 | 1105.0 | 4.68 | 1120.9 | +15.9 |
| 42 | 1122.4 | 3.18 | 1132.3 | +9.9 |
| 43 | 1144.7 | 4.22 | 1150.7 | +6.1 |
| 44 | 1184.0 | 5.11 | 1177.6 | -6.4 |
| 45 | 1186.1 | 1.68 | 1193.5 | +7.4 |
| 46 | 1229.3 | 0.52 | 1231.8 | +2.5 |
| 47 | 1232.4 | 8.49 | 1241.4 | +9.0 |
| 48 | 1269.1 | 13.30 | 1279.2 | +10.1 |
| 49 | 1298.8 | 4.41 | 1304.4 | +5.6 |
| 50 | 1324.2 | 24.69 | 1320.2 | -4.0 |
| 51 | 1356.0 | 0.38 | 1355.7 | -0.3 |
| 52 | 1371.7 | 101.18 | 1363.8 | -7.9 |
| 53 | 1383.2 | 30.21 | 1401.3 | +18.0 |
| 54 | 1430.4 | 5.20 | 1445.9 | +15.5 |
| 55 | 1443.5 | 2.09 | 1456.8 | +13.3 |
| 56 | 1486.3 | 11.03 | 1507.2 | +20.9 |
| 57 | 1502.7 | 8.05 | 1517.3 | +14.6 |
| 58 | 1524.8 | 10.59 | 1549.6 | +24.8 |
| 59 | 1578.3 | 11.58 | 1609.6 | +31.3 |
| 60 | 1623.7 | 15.17 | 1659.3 | +35.6 |
| 61 | 1643.3 | 83.53 | 1663.8 | +20.5 |
| 62 | 1646.0 | 14.03 | 1677.3 | +31.3 |
| 63 | 1652.1 | 27.33 | 1700.3 | +48.2 |
| 64 | 1669.5 | 1.27 | 1704.4 | +35.0 |
| 65 | 1784.3 | 302.77 | 1816.6 | +32.3 |
| 66 | 3138.3 | 28.55 | 3183.7 | +45.3 |
| 67 | 3187.2 | 6.25 | 3230.1 | +42.8 |
| 68 | 3189.8 | 3.10 | 3232.5 | +42.7 |
| 69 | 3204.0 | 28.61 | 3246.9 | +42.9 |
| 70 | 3204.3 | 1.35 | 3247.3 | +43.0 |
| 71 | 3217.5 | 17.92 | 3260.0 | +42.4 |
| 72 | 3220.5 | 13.26 | 3263.3 | +42.8 |
| 73 | 3241.2 | 4.52 | 3286.6 | +45.4 |
| 74 | 3579.0 | 32.94 | 3627.1 | +48.1 |
| 75 | 3704.8 | 28.07 | 3752.8 | +48.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-21 14:42:43 → 2026-09-21 16:44:30, 7307 s, peak 6.82 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