phenanthridine+vinyl C15H11N
A2_11dec05d1b · SMILES C=Cc1ccc2ncc3ccccc3c2c1 · InChIKey ZIXXOWRZZFEYEP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
59 infrared-active bands (500–3500 cm⁻¹); the strongest at 771 cm⁻¹ (13.0 µm), 38 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 | 46.3 | 0.01 | 61.6 | +15.3 |
| 2 | 86.3 | 0.06 | 90.8 | +4.5 |
| 3 | 100.7 | 0.78 | 113.5 | +12.8 |
| 4 | 152.3 | 0.15 | 159.3 | +7.0 |
| 5 | 181.2 | 0.02 | 178.8 | -2.4 |
| 6 | 243.8 | 0.53 | 256.1 | +12.2 |
| 7 | 268.4 | 1.77 | 275.3 | +6.8 |
| 8 | 297.7 | 0.01 | 300.2 | +2.5 |
| 9 | 364.8 | 0.53 | 368.5 | +3.7 |
| 10 | 425.8 | 2.36 | 433.0 | +7.2 |
| 11 | 436.1 | 0.21 | 440.3 | +4.2 |
| 12 | 442.2 | 2.51 | 449.5 | +7.3 |
| 13 | 470.6 | 4.02 | 476.8 | +6.3 |
| 14 | 505.5 | 2.96 | 513.9 | +8.4 |
| 15 | 519.6 | 1.47 | 522.1 | +2.6 |
| 16 | 562.4 | 5.78 | 569.5 | +7.1 |
| 17 | 576.1 | 0.78 | 577.3 | +1.2 |
| 18 | 598.2 | 1.96 | 608.9 | +10.7 |
| 19 | 639.5 | 7.39 | 643.6 | +4.1 |
| 20 | 703.5 | 1.20 | 710.9 | +7.4 |
| 21 | 711.3 | 0.30 | 715.5 | +4.2 |
| 22 | 741.5 | 4.89 | 747.5 | +6.0 |
| 23 | 755.0 | 3.55 | 765.3 | +10.3 |
| 24 | 765.0 | 2.99 | 774.3 | +9.3 |
| 25 | 770.5 | 37.75 | 783.4 | +12.9 |
| 26 | 806.0 | 1.66 | 817.9 | +11.9 |
| 27 | 856.5 | 18.05 | 868.8 | +12.4 |
| 28 | 882.4 | 0.78 | 897.5 | +15.1 |
| 29 | 894.3 | 15.43 | 909.2 | +14.9 |
| 30 | 899.3 | 2.91 | 915.4 | +16.1 |
| 31 | 905.8 | 9.92 | 916.0 | +10.3 |
| 32 | 923.8 | 35.72 | 951.9 | +28.1 |
| 33 | 943.0 | 2.65 | 963.5 | +20.5 |
| 34 | 966.5 | 7.02 | 990.3 | +23.8 |
| 35 | 979.0 | 1.26 | 1002.7 | +23.8 |
| 36 | 992.2 | 0.16 | 1025.3 | +33.1 |
| 37 | 1034.5 | 13.38 | 1049.0 | +14.5 |
| 38 | 1043.3 | 0.06 | 1049.7 | +6.4 |
| 39 | 1056.1 | 4.51 | 1056.0 | -0.2 |
| 40 | 1066.7 | 4.63 | 1075.1 | +8.4 |
| 41 | 1136.5 | 0.11 | 1136.0 | -0.5 |
| 42 | 1172.1 | 4.57 | 1173.5 | +1.4 |
| 43 | 1191.9 | 1.53 | 1182.0 | -9.9 |
| 44 | 1220.3 | 1.73 | 1223.0 | +2.7 |
| 45 | 1237.1 | 4.28 | 1239.6 | +2.5 |
| 46 | 1267.0 | 2.36 | 1273.9 | +7.0 |
| 47 | 1279.8 | 16.38 | 1291.3 | +11.5 |
| 48 | 1312.8 | 1.11 | 1314.5 | +1.7 |
| 49 | 1329.7 | 3.68 | 1320.6 | -9.1 |
| 50 | 1355.6 | 5.08 | 1358.3 | +2.7 |
| 51 | 1382.0 | 1.06 | 1375.7 | -6.3 |
| 52 | 1392.6 | 3.73 | 1387.3 | -5.3 |
| 53 | 1432.8 | 2.30 | 1441.0 | +8.2 |
| 54 | 1446.0 | 0.42 | 1462.7 | +16.6 |
| 55 | 1474.2 | 8.12 | 1486.4 | +12.2 |
| 56 | 1488.1 | 0.61 | 1497.1 | +8.9 |
| 57 | 1497.3 | 7.52 | 1513.3 | +16.1 |
| 58 | 1545.6 | 17.79 | 1569.2 | +23.6 |
| 59 | 1572.9 | 7.27 | 1599.8 | +26.9 |
| 60 | 1617.3 | 6.80 | 1650.1 | +32.8 |
| 61 | 1643.1 | 19.02 | 1677.7 | +34.7 |
| 62 | 1665.2 | 7.18 | 1708.3 | +43.1 |
| 63 | 1676.0 | 14.98 | 1716.0 | +40.0 |
| 64 | 1711.8 | 10.79 | 1748.5 | +36.8 |
| 65 | 3137.7 | 29.28 | 3183.2 | +45.5 |
| 66 | 3149.5 | 15.44 | 3193.6 | +44.1 |
| 67 | 3173.7 | 4.80 | 3214.2 | +40.5 |
| 68 | 3182.0 | 4.47 | 3225.2 | +43.2 |
| 69 | 3189.1 | 16.48 | 3233.5 | +44.4 |
| 70 | 3193.2 | 0.85 | 3238.4 | +45.2 |
| 71 | 3201.8 | 6.65 | 3244.9 | +43.1 |
| 72 | 3208.3 | 31.30 | 3251.3 | +43.0 |
| 73 | 3218.2 | 29.84 | 3262.2 | +43.9 |
| 74 | 3220.3 | 3.79 | 3263.4 | +43.1 |
| 75 | 3250.6 | 15.53 | 3295.0 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 13 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 07:01:01 → 2026-09-20 08:39:30, 5909 s, peak 6.11 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