acridine+Cl C13H8ClN
A2_233ec9a78f · SMILES Clc1ccc2nc3ccccc3cc2c1 · InChIKey NDAXYJIUSLEMIY-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 1087 cm⁻¹ (9.2 µm), 56 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 | 63.0 | 0.00 | 75.2 | +12.2 |
| 2 | 111.7 | 0.84 | 123.3 | +11.5 |
| 3 | 165.8 | 0.22 | 173.0 | +7.2 |
| 4 | 170.8 | 1.44 | 183.1 | +12.3 |
| 5 | 261.0 | 0.81 | 275.4 | +14.4 |
| 6 | 288.5 | 2.26 | 293.5 | +5.0 |
| 7 | 322.4 | 0.79 | 333.2 | +10.8 |
| 8 | 336.0 | 3.29 | 340.4 | +4.4 |
| 9 | 404.1 | 3.34 | 416.7 | +12.6 |
| 10 | 443.2 | 2.00 | 449.5 | +6.3 |
| 11 | 483.4 | 2.02 | 488.3 | +4.8 |
| 12 | 484.8 | 2.38 | 491.6 | +6.7 |
| 13 | 493.6 | 0.08 | 501.4 | +7.7 |
| 14 | 535.5 | 1.02 | 549.2 | +13.7 |
| 15 | 560.2 | 17.47 | 565.2 | +5.0 |
| 16 | 605.2 | 1.83 | 623.3 | +18.1 |
| 17 | 630.2 | 3.21 | 633.5 | +3.4 |
| 18 | 646.1 | 1.15 | 649.2 | +3.1 |
| 19 | 716.2 | 22.40 | 724.1 | +7.9 |
| 20 | 754.3 | 0.02 | 767.8 | +13.4 |
| 21 | 758.9 | 0.93 | 770.3 | +11.4 |
| 22 | 767.5 | 45.86 | 776.3 | +8.8 |
| 23 | 796.4 | 2.28 | 812.4 | +16.0 |
| 24 | 844.4 | 22.03 | 847.8 | +3.4 |
| 25 | 844.8 | 13.92 | 862.9 | +18.1 |
| 26 | 871.8 | 1.15 | 888.3 | +16.5 |
| 27 | 881.7 | 5.41 | 899.1 | +17.4 |
| 28 | 920.2 | 7.59 | 928.4 | +8.2 |
| 29 | 936.1 | 25.82 | 957.3 | +21.2 |
| 30 | 948.7 | 32.09 | 957.7 | +9.0 |
| 31 | 970.8 | 3.95 | 1002.2 | +31.5 |
| 32 | 984.9 | 0.35 | 1016.3 | +31.4 |
| 33 | 1001.5 | 0.08 | 1027.3 | +25.8 |
| 34 | 1034.2 | 1.13 | 1044.6 | +10.4 |
| 35 | 1087.3 | 56.17 | 1101.4 | +14.1 |
| 36 | 1149.9 | 0.31 | 1124.0 | -25.9 |
| 37 | 1172.6 | 9.54 | 1164.5 | -8.1 |
| 38 | 1180.6 | 3.87 | 1177.1 | -3.5 |
| 39 | 1206.5 | 2.69 | 1204.4 | -2.1 |
| 40 | 1238.6 | 0.74 | 1239.8 | +1.2 |
| 41 | 1291.0 | 1.08 | 1296.0 | +5.0 |
| 42 | 1311.0 | 4.40 | 1315.9 | +5.0 |
| 43 | 1324.3 | 3.01 | 1323.3 | -1.1 |
| 44 | 1350.5 | 11.66 | 1345.6 | -4.9 |
| 45 | 1391.6 | 3.83 | 1405.8 | +14.1 |
| 46 | 1420.2 | 2.64 | 1430.3 | +10.0 |
| 47 | 1439.4 | 6.75 | 1461.2 | +21.8 |
| 48 | 1477.1 | 16.01 | 1492.7 | +15.6 |
| 49 | 1502.5 | 12.44 | 1522.0 | +19.5 |
| 50 | 1524.7 | 12.71 | 1547.8 | +23.0 |
| 51 | 1568.7 | 31.78 | 1603.0 | +34.3 |
| 52 | 1601.9 | 5.94 | 1633.8 | +32.0 |
| 53 | 1630.9 | 28.45 | 1658.7 | +27.8 |
| 54 | 1665.5 | 4.59 | 1717.4 | +51.8 |
| 55 | 1687.0 | 20.99 | 1724.8 | +37.9 |
| 56 | 3176.7 | 5.77 | 3221.3 | +44.6 |
| 57 | 3181.2 | 5.67 | 3224.6 | +43.4 |
| 58 | 3193.1 | 12.66 | 3236.1 | +42.9 |
| 59 | 3207.8 | 28.19 | 3250.4 | +42.7 |
| 60 | 3210.4 | 4.26 | 3254.1 | +43.6 |
| 61 | 3214.8 | 0.07 | 3257.5 | +42.7 |
| 62 | 3221.1 | 17.22 | 3263.9 | +42.8 |
| 63 | 3230.1 | 6.04 | 3272.9 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-21 18:09:12 → 2026-09-21 19:33:32, 5059 s, peak 5.42 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