phenanthridine+Cl C13H8ClN
A2_0beab28c4f · SMILES Clc1ccc2c(c1)ncc1ccccc12 · InChIKey BMSQOMUFUFJDQM-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1647 cm⁻¹ (6.1 µm), 60 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)
63 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 | 61.5 | 0.03 | 74.6 | +13.2 |
| 2 | 104.3 | 0.56 | 116.2 | +11.9 |
| 3 | 170.5 | 0.10 | 177.2 | +6.7 |
| 4 | 172.8 | 0.10 | 185.8 | +13.0 |
| 5 | 233.4 | 0.03 | 241.6 | +8.2 |
| 6 | 274.7 | 0.76 | 278.6 | +4.0 |
| 7 | 312.8 | 0.26 | 327.2 | +14.4 |
| 8 | 359.1 | 2.12 | 364.8 | +5.7 |
| 9 | 418.8 | 1.66 | 429.3 | +10.5 |
| 10 | 446.3 | 3.48 | 451.1 | +4.8 |
| 11 | 467.5 | 5.54 | 472.6 | +5.1 |
| 12 | 510.0 | 3.38 | 514.7 | +4.6 |
| 13 | 516.5 | 8.83 | 521.3 | +4.8 |
| 14 | 531.4 | 0.03 | 544.5 | +13.1 |
| 15 | 551.5 | 0.75 | 559.1 | +7.6 |
| 16 | 568.8 | 0.30 | 573.5 | +4.7 |
| 17 | 635.7 | 8.95 | 655.8 | +20.1 |
| 18 | 663.6 | 0.72 | 668.6 | +5.0 |
| 19 | 730.0 | 0.39 | 738.2 | +8.2 |
| 20 | 731.0 | 3.93 | 744.9 | +14.0 |
| 21 | 766.9 | 18.60 | 773.1 | +6.3 |
| 22 | 770.4 | 39.39 | 779.8 | +9.4 |
| 23 | 790.9 | 23.80 | 803.5 | +12.6 |
| 24 | 835.6 | 9.44 | 852.8 | +17.3 |
| 25 | 879.9 | 0.01 | 894.6 | +14.7 |
| 26 | 886.5 | 45.66 | 895.2 | +8.7 |
| 27 | 910.3 | 11.23 | 922.8 | +12.5 |
| 28 | 910.9 | 23.84 | 924.1 | +13.2 |
| 29 | 945.8 | 0.79 | 971.6 | +25.8 |
| 30 | 949.5 | 2.14 | 981.3 | +31.7 |
| 31 | 972.7 | 7.30 | 997.8 | +25.0 |
| 32 | 994.4 | 0.17 | 1024.9 | +30.5 |
| 33 | 1018.8 | 4.36 | 1027.6 | +8.8 |
| 34 | 1066.3 | 1.45 | 1073.1 | +6.8 |
| 35 | 1104.3 | 31.14 | 1117.5 | +13.1 |
| 36 | 1142.7 | 2.67 | 1146.4 | +3.7 |
| 37 | 1178.0 | 4.84 | 1169.3 | -8.7 |
| 38 | 1189.0 | 2.54 | 1185.6 | -3.4 |
| 39 | 1214.6 | 11.44 | 1213.0 | -1.7 |
| 40 | 1261.7 | 1.65 | 1266.7 | +5.0 |
| 41 | 1272.9 | 23.56 | 1278.0 | +5.1 |
| 42 | 1300.7 | 3.73 | 1305.1 | +4.5 |
| 43 | 1328.2 | 2.09 | 1322.0 | -6.2 |
| 44 | 1367.6 | 0.44 | 1367.3 | -0.3 |
| 45 | 1393.6 | 7.22 | 1382.9 | -10.7 |
| 46 | 1429.4 | 1.79 | 1433.2 | +3.8 |
| 47 | 1445.5 | 8.16 | 1461.2 | +15.7 |
| 48 | 1479.7 | 11.96 | 1502.8 | +23.1 |
| 49 | 1496.8 | 23.38 | 1509.5 | +12.7 |
| 50 | 1526.6 | 35.00 | 1548.5 | +22.0 |
| 51 | 1573.6 | 1.99 | 1602.8 | +29.2 |
| 52 | 1619.5 | 21.71 | 1653.8 | +34.3 |
| 53 | 1646.7 | 60.27 | 1679.2 | +32.5 |
| 54 | 1654.6 | 31.16 | 1697.7 | +43.1 |
| 55 | 1673.1 | 10.94 | 1716.8 | +43.7 |
| 56 | 3139.8 | 27.92 | 3185.0 | +45.2 |
| 57 | 3183.8 | 4.62 | 3226.7 | +42.9 |
| 58 | 3192.3 | 9.39 | 3235.6 | +43.3 |
| 59 | 3203.4 | 6.24 | 3248.2 | +44.7 |
| 60 | 3210.6 | 20.79 | 3253.7 | +43.0 |
| 61 | 3219.1 | 15.86 | 3262.7 | +43.6 |
| 62 | 3228.5 | 10.00 | 3271.7 | +43.2 |
| 63 | 3239.2 | 0.45 | 3281.5 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-9, 2026-09-20 14:40:55 → 2026-09-20 15:57:56, 4620 s, peak 5.32 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