phenazine+Cl C12H7ClN2

A2_221bc30690 · SMILES Clc1cccc2nc3ccccc3nc12 · InChIKey RPOUGULCGNMIBX-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 966 cm⁻¹ (10.4 µm), 69 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 — 2026-09-21, ubuntu-32gb-hel1-12
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	76.5	0.08	92.9	+16.4
2	96.0	2.78	111.0	+15.0
3	156.5	1.51	162.9	+6.4
4	186.6	0.08	202.4	+15.8
5	254.7	0.10	272.9	+18.2
6	294.0	0.27	300.7	+6.7
7	297.9	1.77	303.8	+5.9
8	385.6	2.85	389.6	+4.0
9	420.9	3.65	436.2	+15.2
10	442.8	2.04	447.3	+4.4
11	492.8	0.75	500.5	+7.7
12	496.0	0.21	510.2	+14.2
13	505.6	0.00	519.4	+13.8
14	544.9	0.94	551.7	+6.9
15	572.1	2.02	586.6	+14.5
16	600.3	1.20	617.8	+17.6
17	617.8	8.19	620.8	+3.0
18	657.5	2.49	663.9	+6.4
19	682.4	22.87	688.9	+6.5
20	761.1	31.51	777.9	+16.8
21	781.9	38.86	790.6	+8.6
22	782.9	28.40	794.2	+11.3
23	796.5	5.65	811.9	+15.4
24	836.1	10.81	857.9	+21.8
25	866.0	19.85	864.2	-1.8
26	889.7	0.05	909.0	+19.3
27	917.6	0.46	937.8	+20.3
28	931.2	4.35	949.0	+17.8
29	965.6	69.11	977.8	+12.1
30	979.4	0.72	1012.4	+32.9
31	990.0	0.43	1018.7	+28.7
32	1006.3	0.00	1035.5	+29.3
33	1028.3	3.46	1040.6	+12.3
34	1078.1	3.33	1085.5	+7.4
35	1156.3	17.05	1114.0	-42.4
36	1166.7	8.19	1166.0	-0.7
37	1185.0	0.36	1189.3	+4.3
38	1212.8	7.65	1221.2	+8.4
39	1262.2	0.14	1229.6	-32.6
40	1277.6	0.75	1289.7	+12.1
41	1318.2	0.15	1330.7	+12.5
42	1341.1	3.86	1360.3	+19.2
43	1379.9	18.53	1392.2	+12.3
44	1411.7	6.83	1426.3	+14.6
45	1435.6	1.62	1456.4	+20.9
46	1463.0	10.74	1480.7	+17.8
47	1515.4	16.82	1539.9	+24.4
48	1523.7	8.01	1545.1	+21.4
49	1567.5	32.14	1603.5	+36.0
50	1582.4	2.30	1629.7	+47.3
51	1597.1	12.00	1634.2	+37.1
52	1656.0	2.49	1693.7	+37.8
53	1685.7	5.01	1721.5	+35.8
54	3192.2	4.19	3234.8	+42.5
55	3201.3	6.84	3243.6	+42.3
56	3204.5	10.60	3247.1	+42.6
57	3219.2	10.84	3262.4	+43.2
58	3222.6	6.22	3265.4	+42.8
59	3223.0	16.84	3265.9	+42.8
60	3227.8	9.21	3270.2	+42.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-21 06:18:09 → 2026-09-21 07:25:05, 4015 s, peak 4.92 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