phenanthridine+Cl C13H8ClN
A2_0bf85f35e5 · SMILES Clc1cccc2c1cnc1ccccc12 · InChIKey AORZZAAFOKHCTQ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
48 infrared-active bands (500–3500 cm⁻¹); the strongest at 773 cm⁻¹ (12.9 µm), 66 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 | 61.9 | 0.15 | 73.5 | +11.6 |
| 2 | 97.5 | 0.27 | 116.9 | +19.4 |
| 3 | 176.0 | 0.31 | 187.4 | +11.4 |
| 4 | 185.8 | 0.38 | 192.8 | +7.0 |
| 5 | 246.8 | 0.58 | 252.1 | +5.3 |
| 6 | 252.7 | 0.13 | 266.9 | +14.2 |
| 7 | 276.7 | 0.17 | 281.0 | +4.3 |
| 8 | 393.5 | 3.95 | 398.1 | +4.6 |
| 9 | 426.1 | 4.58 | 438.4 | +12.3 |
| 10 | 443.9 | 1.69 | 448.8 | +4.9 |
| 11 | 482.7 | 0.36 | 495.3 | +12.6 |
| 12 | 490.9 | 2.94 | 496.2 | +5.3 |
| 13 | 508.4 | 0.15 | 520.1 | +11.8 |
| 14 | 527.3 | 1.34 | 532.2 | +5.0 |
| 15 | 573.9 | 1.51 | 578.1 | +4.2 |
| 16 | 593.6 | 0.28 | 603.5 | +9.9 |
| 17 | 611.5 | 1.44 | 627.0 | +15.6 |
| 18 | 650.1 | 12.51 | 655.6 | +5.5 |
| 19 | 729.6 | 0.61 | 742.9 | +13.2 |
| 20 | 737.1 | 8.36 | 745.5 | +8.4 |
| 21 | 773.3 | 66.31 | 784.5 | +11.3 |
| 22 | 781.6 | 14.00 | 795.4 | +13.8 |
| 23 | 801.9 | 29.13 | 812.2 | +10.3 |
| 24 | 826.1 | 9.06 | 845.5 | +19.4 |
| 25 | 852.4 | 10.30 | 860.4 | +8.0 |
| 26 | 885.5 | 0.85 | 907.3 | +21.8 |
| 27 | 897.2 | 12.36 | 908.9 | +11.7 |
| 28 | 902.1 | 0.51 | 929.5 | +27.4 |
| 29 | 950.5 | 1.01 | 968.5 | +18.0 |
| 30 | 962.3 | 5.05 | 986.5 | +24.2 |
| 31 | 977.8 | 2.19 | 1012.0 | +34.1 |
| 32 | 995.1 | 0.16 | 1025.3 | +30.2 |
| 33 | 1040.7 | 18.32 | 1052.2 | +11.5 |
| 34 | 1066.8 | 12.34 | 1074.9 | +8.1 |
| 35 | 1101.8 | 1.12 | 1103.2 | +1.4 |
| 36 | 1140.8 | 17.11 | 1146.5 | +5.7 |
| 37 | 1176.5 | 10.14 | 1173.6 | -2.9 |
| 38 | 1195.8 | 1.58 | 1196.0 | +0.3 |
| 39 | 1225.4 | 5.94 | 1218.2 | -7.2 |
| 40 | 1236.4 | 15.84 | 1243.3 | +6.9 |
| 41 | 1277.7 | 14.14 | 1285.5 | +7.8 |
| 42 | 1289.3 | 0.91 | 1294.4 | +5.1 |
| 43 | 1324.7 | 4.19 | 1322.0 | -2.7 |
| 44 | 1379.2 | 2.24 | 1360.1 | -19.2 |
| 45 | 1381.4 | 1.35 | 1387.5 | +6.0 |
| 46 | 1422.3 | 2.98 | 1436.9 | +14.6 |
| 47 | 1448.6 | 7.92 | 1453.3 | +4.7 |
| 48 | 1484.8 | 37.29 | 1503.5 | +18.6 |
| 49 | 1501.3 | 8.46 | 1514.5 | +13.2 |
| 50 | 1522.7 | 3.06 | 1549.9 | +27.1 |
| 51 | 1576.7 | 16.44 | 1604.3 | +27.6 |
| 52 | 1620.5 | 16.27 | 1655.9 | +35.5 |
| 53 | 1638.0 | 35.92 | 1670.4 | +32.4 |
| 54 | 1656.6 | 32.76 | 1704.0 | +47.5 |
| 55 | 1670.0 | 0.45 | 1707.5 | +37.5 |
| 56 | 3188.4 | 1.41 | 3231.3 | +42.9 |
| 57 | 3192.0 | 6.38 | 3238.1 | +46.0 |
| 58 | 3198.1 | 14.62 | 3241.1 | +43.1 |
| 59 | 3201.7 | 9.37 | 3244.9 | +43.2 |
| 60 | 3211.9 | 10.97 | 3255.9 | +44.0 |
| 61 | 3221.0 | 15.99 | 3264.2 | +43.2 |
| 62 | 3226.6 | 10.61 | 3269.8 | +43.2 |
| 63 | 3230.6 | 12.33 | 3274.8 | +44.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-20 12:29:30 → 2026-09-20 13:42:26, 4375 s, peak 5.24 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