phenanthridine+vinyl C15H11N
A2_4282860cee · SMILES C=Cc1cccc2cnc3ccccc3c12 · InChIKey HMEWHQQAWPKWPK-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
62 infrared-active bands (500–3500 cm⁻¹); the strongest at 790 cm⁻¹ (12.7 µm), 47 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 | 59.4 | 0.55 | 70.7 | +11.3 |
| 2 | 96.5 | 0.40 | 113.6 | +17.1 |
| 3 | 128.2 | 0.04 | 137.4 | +9.2 |
| 4 | 161.6 | 1.63 | 174.8 | +13.2 |
| 5 | 233.2 | 0.09 | 239.6 | +6.4 |
| 6 | 249.0 | 0.65 | 259.3 | +10.2 |
| 7 | 277.5 | 0.45 | 287.1 | +9.6 |
| 8 | 315.1 | 1.59 | 313.3 | -1.9 |
| 9 | 339.0 | 0.65 | 343.0 | +4.0 |
| 10 | 417.8 | 0.97 | 423.6 | +5.8 |
| 11 | 430.8 | 3.37 | 443.5 | +12.7 |
| 12 | 481.0 | 1.25 | 491.1 | +10.1 |
| 13 | 504.5 | 1.08 | 510.4 | +5.9 |
| 14 | 516.4 | 1.31 | 520.2 | +3.8 |
| 15 | 518.4 | 0.27 | 527.6 | +9.2 |
| 16 | 548.5 | 0.81 | 554.6 | +6.0 |
| 17 | 576.4 | 0.25 | 584.5 | +8.1 |
| 18 | 598.2 | 1.96 | 607.8 | +9.5 |
| 19 | 631.9 | 4.23 | 640.9 | +9.0 |
| 20 | 683.8 | 2.68 | 691.4 | +7.6 |
| 21 | 706.9 | 5.15 | 717.5 | +10.6 |
| 22 | 743.4 | 6.02 | 748.7 | +5.3 |
| 23 | 749.0 | 18.53 | 761.3 | +12.3 |
| 24 | 789.7 | 47.31 | 803.2 | +13.5 |
| 25 | 798.3 | 11.50 | 811.7 | +13.4 |
| 26 | 809.8 | 7.75 | 817.9 | +8.1 |
| 27 | 837.4 | 4.04 | 853.7 | +16.4 |
| 28 | 849.6 | 3.40 | 859.3 | +9.7 |
| 29 | 897.9 | 1.08 | 917.6 | +19.7 |
| 30 | 925.1 | 3.53 | 946.8 | +21.6 |
| 31 | 938.3 | 32.18 | 969.2 | +30.9 |
| 32 | 958.6 | 2.21 | 984.1 | +25.6 |
| 33 | 971.0 | 7.19 | 998.8 | +27.7 |
| 34 | 982.5 | 2.18 | 1012.0 | +29.5 |
| 35 | 995.2 | 1.02 | 1013.8 | +18.6 |
| 36 | 1006.1 | 3.07 | 1024.7 | +18.6 |
| 37 | 1017.4 | 1.15 | 1027.8 | +10.5 |
| 38 | 1051.1 | 13.21 | 1061.8 | +10.6 |
| 39 | 1066.3 | 2.48 | 1074.9 | +8.6 |
| 40 | 1077.3 | 3.08 | 1086.6 | +9.3 |
| 41 | 1130.4 | 2.66 | 1137.2 | +6.8 |
| 42 | 1153.6 | 7.71 | 1153.0 | -0.6 |
| 43 | 1185.1 | 0.12 | 1173.7 | -11.5 |
| 44 | 1205.0 | 1.09 | 1204.8 | -0.2 |
| 45 | 1228.6 | 0.75 | 1224.2 | -4.4 |
| 46 | 1250.0 | 0.67 | 1257.3 | +7.4 |
| 47 | 1282.5 | 8.04 | 1287.3 | +4.8 |
| 48 | 1296.7 | 1.67 | 1302.0 | +5.3 |
| 49 | 1330.3 | 4.45 | 1330.1 | -0.2 |
| 50 | 1337.2 | 0.50 | 1337.3 | +0.1 |
| 51 | 1353.3 | 0.25 | 1352.0 | -1.3 |
| 52 | 1381.3 | 10.42 | 1366.9 | -14.4 |
| 53 | 1427.7 | 5.53 | 1442.8 | +15.0 |
| 54 | 1443.7 | 0.75 | 1455.7 | +12.1 |
| 55 | 1465.4 | 7.74 | 1468.1 | +2.7 |
| 56 | 1489.2 | 12.95 | 1506.1 | +16.9 |
| 57 | 1502.0 | 6.85 | 1515.7 | +13.8 |
| 58 | 1525.2 | 4.70 | 1549.4 | +24.2 |
| 59 | 1577.6 | 4.74 | 1608.1 | +30.5 |
| 60 | 1621.6 | 7.17 | 1658.5 | +36.9 |
| 61 | 1644.8 | 5.28 | 1675.3 | +30.5 |
| 62 | 1652.2 | 23.92 | 1699.8 | +47.5 |
| 63 | 1669.9 | 2.06 | 1704.2 | +34.2 |
| 64 | 1703.6 | 8.63 | 1736.5 | +32.8 |
| 65 | 3135.9 | 30.97 | 3181.4 | +45.6 |
| 66 | 3158.1 | 7.48 | 3199.8 | +41.7 |
| 67 | 3167.4 | 5.04 | 3211.4 | +44.0 |
| 68 | 3185.1 | 3.05 | 3228.3 | +43.1 |
| 69 | 3187.4 | 4.10 | 3230.1 | +42.7 |
| 70 | 3199.4 | 16.74 | 3242.8 | +43.4 |
| 71 | 3202.1 | 19.96 | 3244.8 | +42.7 |
| 72 | 3213.2 | 22.83 | 3256.6 | +43.4 |
| 73 | 3219.6 | 18.02 | 3262.2 | +42.5 |
| 74 | 3246.7 | 12.28 | 3290.8 | +44.1 |
| 75 | 3250.1 | 6.41 | 3297.4 | +47.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-22 18:15:49 → 2026-09-22 19:58:06, 6136 s, peak 6.3 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