phenazine+Cl C12H7ClN2

A2_192cd5911c · SMILES Clc1ccc2nc3ccccc3nc2c1 · InChIKey LYZDGXICDJEHAD-UHFFFAOYSA-N

Cheap level done analytic check agrees

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 782 cm⁻¹ (12.8 µm), 70 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 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-20, ubuntu-32gb-hel1-10
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

60 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	63.7	0.21	78.0	+14.3
2	108.6	1.14	122.0	+13.3
3	169.0	0.32	175.7	+6.7
4	173.2	1.16	187.0	+13.8
5	262.6	0.03	279.3	+16.7
6	291.3	3.30	296.2	+4.9
7	329.7	0.08	341.5	+11.8
8	343.7	5.57	348.2	+4.5
9	411.1	6.53	424.0	+12.9
10	463.6	3.11	469.4	+5.8
11	490.8	2.95	496.9	+6.1
12	491.9	0.33	504.8	+12.9
13	499.6	0.10	509.2	+9.6
14	540.2	2.11	555.7	+15.5
15	563.5	11.17	569.0	+5.4
16	615.7	4.39	624.5	+8.8
17	621.2	3.35	636.4	+15.2
18	640.3	0.29	643.5	+3.2
19	720.8	21.85	728.8	+8.0
20	753.7	0.78	762.8	+9.1
21	756.4	1.16	773.0	+16.6
22	781.6	70.27	791.4	+9.8
23	804.4	2.85	822.0	+17.6
24	844.0	20.80	849.1	+5.1
25	852.1	29.78	862.9	+10.8
26	889.2	0.83	905.2	+16.0
27	899.2	10.09	917.0	+17.9
28	919.5	8.56	928.7	+9.2
29	956.1	50.19	964.8	+8.7
30	978.6	0.63	1008.0	+29.4
31	982.1	0.00	1014.4	+32.4
32	1005.5	0.00	1034.4	+28.9
33	1028.5	1.87	1038.3	+9.8
34	1078.1	58.16	1090.4	+12.3
35	1154.5	1.49	1110.0	-44.5
36	1167.5	12.57	1163.8	-3.7
37	1178.6	5.51	1179.0	+0.3
38	1234.5	0.25	1210.1	-24.4
39	1246.2	4.33	1243.0	-3.2
40	1288.7	1.08	1293.4	+4.7
41	1311.1	13.98	1323.5	+12.5
42	1333.2	3.48	1350.9	+17.8
43	1392.7	20.68	1401.0	+8.3
44	1399.4	8.19	1413.8	+14.3
45	1441.6	1.15	1465.5	+23.9
46	1473.6	42.45	1489.7	+16.1
47	1507.7	5.03	1528.9	+21.2
48	1523.5	15.40	1546.9	+23.4
49	1564.7	28.65	1597.5	+32.8
50	1579.1	0.23	1626.5	+47.5
51	1601.1	3.62	1634.8	+33.8
52	1652.0	42.72	1694.0	+41.9
53	1686.4	15.44	1723.0	+36.6
54	3192.1	3.72	3234.7	+42.6
55	3204.2	10.31	3246.9	+42.7
56	3215.1	0.56	3257.9	+42.9
57	3218.4	11.50	3261.6	+43.2
58	3222.4	20.76	3265.3	+42.9
59	3230.7	5.17	3273.4	+42.6
60	3237.6	1.40	3280.2	+42.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-10, 2026-09-20 16:08:47 → 2026-09-20 17:15:10, 3982 s, peak 4.93 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