phenanthridine+vinyl C15H11N
A2_2be56a1e2f · SMILES C=Cc1ccc2c(c1)ncc1ccccc12 · InChIKey LPKMXWDMAMNRTJ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
57 infrared-active bands (500–3500 cm⁻¹); the strongest at 922 cm⁻¹ (10.8 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)
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 | 0.05 | 67.7 | +27.1 |
| 2 | 79.7 | 0.48 | 105.3 | +25.6 |
| 3 | 105.3 | 0.58 | 121.6 | +16.3 |
| 4 | 154.3 | 0.78 | 161.8 | +7.4 |
| 5 | 187.6 | 0.38 | 196.2 | +8.6 |
| 6 | 233.0 | 0.07 | 242.1 | +9.1 |
| 7 | 276.1 | 1.17 | 283.7 | +7.5 |
| 8 | 307.5 | 0.09 | 318.5 | +11.0 |
| 9 | 334.9 | 0.22 | 337.2 | +2.3 |
| 10 | 418.5 | 0.68 | 431.8 | +13.3 |
| 11 | 443.7 | 3.92 | 448.0 | +4.4 |
| 12 | 444.3 | 4.06 | 452.3 | +8.0 |
| 13 | 499.8 | 0.09 | 503.7 | +3.8 |
| 14 | 510.3 | 0.26 | 523.8 | +13.5 |
| 15 | 531.8 | 1.05 | 534.7 | +2.9 |
| 16 | 551.7 | 0.67 | 560.3 | +8.5 |
| 17 | 571.7 | 0.53 | 576.3 | +4.5 |
| 18 | 597.4 | 0.48 | 600.6 | +3.2 |
| 19 | 601.7 | 8.36 | 615.5 | +13.8 |
| 20 | 694.4 | 9.45 | 699.5 | +5.1 |
| 21 | 723.4 | 1.18 | 737.8 | +14.4 |
| 22 | 743.0 | 5.80 | 750.8 | +7.7 |
| 23 | 744.9 | 2.78 | 757.9 | +13.0 |
| 24 | 770.5 | 34.62 | 781.0 | +10.6 |
| 25 | 776.7 | 3.58 | 784.1 | +7.4 |
| 26 | 802.5 | 14.64 | 815.4 | +13.0 |
| 27 | 842.9 | 10.66 | 859.5 | +16.6 |
| 28 | 879.3 | 0.00 | 898.8 | +19.4 |
| 29 | 897.1 | 11.19 | 905.8 | +8.7 |
| 30 | 922.5 | 45.84 | 943.6 | +21.1 |
| 31 | 928.1 | 0.06 | 960.8 | +32.6 |
| 32 | 944.5 | 0.78 | 961.1 | +16.5 |
| 33 | 949.3 | 3.86 | 974.5 | +25.2 |
| 34 | 950.8 | 4.62 | 980.7 | +29.9 |
| 35 | 970.2 | 7.37 | 999.9 | +29.8 |
| 36 | 992.3 | 0.13 | 1021.9 | +29.5 |
| 37 | 1019.2 | 0.62 | 1026.7 | +7.5 |
| 38 | 1036.5 | 14.38 | 1056.3 | +19.8 |
| 39 | 1056.7 | 7.45 | 1059.0 | +2.4 |
| 40 | 1066.1 | 2.00 | 1072.1 | +6.0 |
| 41 | 1135.7 | 0.01 | 1139.1 | +3.3 |
| 42 | 1175.0 | 2.66 | 1171.6 | -3.5 |
| 43 | 1189.3 | 1.84 | 1184.0 | -5.2 |
| 44 | 1204.8 | 0.88 | 1203.4 | -1.4 |
| 45 | 1240.8 | 6.38 | 1238.5 | -2.2 |
| 46 | 1265.8 | 1.36 | 1270.6 | +4.8 |
| 47 | 1293.1 | 15.89 | 1305.5 | +12.3 |
| 48 | 1311.4 | 2.10 | 1311.5 | +0.1 |
| 49 | 1334.8 | 1.05 | 1332.8 | -2.0 |
| 50 | 1348.1 | 3.23 | 1353.9 | +5.8 |
| 51 | 1379.3 | 3.62 | 1374.8 | -4.5 |
| 52 | 1396.7 | 6.85 | 1387.6 | -9.2 |
| 53 | 1437.6 | 0.18 | 1445.2 | +7.6 |
| 54 | 1449.7 | 5.30 | 1463.8 | +14.1 |
| 55 | 1461.8 | 5.18 | 1475.0 | +13.3 |
| 56 | 1489.7 | 3.96 | 1505.3 | +15.7 |
| 57 | 1504.5 | 4.56 | 1520.0 | +15.5 |
| 58 | 1533.8 | 18.56 | 1552.3 | +18.5 |
| 59 | 1580.0 | 3.18 | 1609.6 | +29.5 |
| 60 | 1618.1 | 8.37 | 1651.5 | +33.4 |
| 61 | 1646.2 | 27.34 | 1678.5 | +32.3 |
| 62 | 1665.3 | 27.13 | 1707.9 | +42.6 |
| 63 | 1674.2 | 4.91 | 1716.3 | +42.0 |
| 64 | 1712.5 | 14.00 | 1748.6 | +36.1 |
| 65 | 3135.7 | 32.01 | 3181.1 | +45.4 |
| 66 | 3155.6 | 18.64 | 3198.7 | +43.1 |
| 67 | 3172.4 | 4.78 | 3213.4 | +41.0 |
| 68 | 3181.7 | 5.85 | 3225.0 | +43.3 |
| 69 | 3190.1 | 10.99 | 3233.6 | +43.5 |
| 70 | 3194.7 | 9.15 | 3239.4 | +44.6 |
| 71 | 3203.8 | 9.58 | 3247.6 | +43.8 |
| 72 | 3207.0 | 8.57 | 3250.5 | +43.4 |
| 73 | 3211.1 | 25.44 | 3255.2 | +44.1 |
| 74 | 3220.7 | 25.41 | 3265.3 | +44.5 |
| 75 | 3249.6 | 17.00 | 3294.1 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 15 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, 2026-09-22 10:56:57 → 2026-09-22 12:39:45, 6168 s, peak 6.2 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