phenanthridine+CN C14H8N2
A2_1fa17eaaa2 · SMILES N#Cc1ccc2c(c1)ncc1ccccc12 · InChIKey CTHBYPGQYSJMDO-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
49 infrared-active bands (500–3500 cm⁻¹); the strongest at 2350 cm⁻¹ (4.3 µm), 46 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 | 57.1 | 0.78 | 69.7 | +12.6 |
| 2 | 103.4 | 0.56 | 115.5 | +12.2 |
| 3 | 123.1 | 3.31 | 140.7 | +17.6 |
| 4 | 149.9 | 2.89 | 166.0 | +16.1 |
| 5 | 232.5 | 0.00 | 241.4 | +9.0 |
| 6 | 242.5 | 1.98 | 251.8 | +9.2 |
| 7 | 271.1 | 2.58 | 288.1 | +17.0 |
| 8 | 356.6 | 0.79 | 362.4 | +5.8 |
| 9 | 414.6 | 1.89 | 425.8 | +11.1 |
| 10 | 432.1 | 1.09 | 439.9 | +7.8 |
| 11 | 442.9 | 2.53 | 450.0 | +7.1 |
| 12 | 477.2 | 3.54 | 491.4 | +14.2 |
| 13 | 506.3 | 0.79 | 511.1 | +4.9 |
| 14 | 546.2 | 1.47 | 550.2 | +4.0 |
| 15 | 547.8 | 2.41 | 555.5 | +7.7 |
| 16 | 550.4 | 1.00 | 560.0 | +9.6 |
| 17 | 563.4 | 0.16 | 573.0 | +9.6 |
| 18 | 595.6 | 0.41 | 607.3 | +11.6 |
| 19 | 667.2 | 15.03 | 684.0 | +16.9 |
| 20 | 682.7 | 4.92 | 687.2 | +4.5 |
| 21 | 733.5 | 1.36 | 745.9 | +12.4 |
| 22 | 739.1 | 0.07 | 747.9 | +8.8 |
| 23 | 771.6 | 38.29 | 780.7 | +9.1 |
| 24 | 775.6 | 6.50 | 782.2 | +6.6 |
| 25 | 800.6 | 16.96 | 810.9 | +10.3 |
| 26 | 845.8 | 11.10 | 861.8 | +15.9 |
| 27 | 882.3 | 0.00 | 896.8 | +14.5 |
| 28 | 897.1 | 11.94 | 906.1 | +9.0 |
| 29 | 931.5 | 6.14 | 944.9 | +13.4 |
| 30 | 950.0 | 2.41 | 967.1 | +17.1 |
| 31 | 956.6 | 5.18 | 973.9 | +17.3 |
| 32 | 959.5 | 3.24 | 990.7 | +31.3 |
| 33 | 975.9 | 7.13 | 1000.8 | +24.9 |
| 34 | 997.8 | 0.19 | 1027.7 | +29.9 |
| 35 | 1019.5 | 1.35 | 1027.9 | +8.4 |
| 36 | 1066.9 | 1.81 | 1073.9 | +7.0 |
| 37 | 1137.4 | 0.30 | 1143.5 | +6.1 |
| 38 | 1169.4 | 3.54 | 1173.4 | +4.0 |
| 39 | 1185.6 | 1.95 | 1181.9 | -3.8 |
| 40 | 1196.2 | 0.37 | 1196.4 | +0.3 |
| 41 | 1233.3 | 2.79 | 1227.2 | -6.1 |
| 42 | 1263.9 | 0.17 | 1268.8 | +4.8 |
| 43 | 1286.9 | 18.84 | 1295.9 | +8.9 |
| 44 | 1306.9 | 0.85 | 1308.9 | +2.0 |
| 45 | 1332.4 | 2.15 | 1331.5 | -0.8 |
| 46 | 1367.7 | 1.11 | 1367.2 | -0.5 |
| 47 | 1394.3 | 6.31 | 1382.4 | -11.9 |
| 48 | 1433.9 | 0.83 | 1438.3 | +4.4 |
| 49 | 1448.6 | 7.09 | 1463.4 | +14.9 |
| 50 | 1480.4 | 5.80 | 1504.4 | +24.1 |
| 51 | 1499.9 | 2.65 | 1515.1 | +15.2 |
| 52 | 1528.9 | 18.39 | 1548.1 | +19.2 |
| 53 | 1575.4 | 2.79 | 1605.5 | +30.0 |
| 54 | 1616.0 | 11.85 | 1649.4 | +33.4 |
| 55 | 1647.6 | 20.54 | 1680.0 | +32.4 |
| 56 | 1663.0 | 2.61 | 1708.2 | +45.2 |
| 57 | 1673.4 | 10.99 | 1715.3 | +41.9 |
| 58 | 2349.8 | 46.18 | 2389.0 | +39.2 |
| 59 | 3143.6 | 25.84 | 3188.6 | +45.0 |
| 60 | 3186.8 | 3.88 | 3229.5 | +42.7 |
| 61 | 3195.1 | 8.45 | 3237.9 | +42.8 |
| 62 | 3205.8 | 7.07 | 3249.9 | +44.1 |
| 63 | 3212.2 | 16.38 | 3254.8 | +42.5 |
| 64 | 3220.0 | 8.43 | 3262.9 | +42.9 |
| 65 | 3228.3 | 16.73 | 3271.9 | +43.6 |
| 66 | 3234.4 | 0.47 | 3276.3 | +41.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-21 10:04:43 → 2026-09-21 11:30:08, 5124 s, peak 5.63 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