phenazine+CHO C13H8N2O

A2_0814eb7409 · SMILES O=Cc1cccc2nc3ccccc3nc12 · InChIKey GRDYUWLUJYJVRO-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 2868 cm⁻¹ (3.5 µm), 190 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-hel1-9
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)

66 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	50.9	3.03	81.2	+30.4
2	92.8	4.46	112.4	+19.6
3	115.9	0.40	136.9	+21.0
4	152.9	5.80	159.4	+6.4
5	217.5	2.67	229.9	+12.4
6	253.0	0.11	269.0	+16.0
7	272.4	0.43	279.0	+6.6
8	302.9	1.32	308.7	+5.8
9	388.9	0.77	391.8	+2.9
10	416.1	4.56	430.1	+14.0
11	450.1	3.35	459.4	+9.3
12	471.1	4.21	475.2	+4.1
13	493.1	0.28	507.5	+14.4
14	510.6	0.00	524.0	+13.4
15	546.4	2.28	552.5	+6.0
16	556.2	1.42	570.9	+14.6
17	604.1	0.41	617.7	+13.6
18	617.6	3.81	621.0	+3.4
19	640.5	42.04	645.4	+4.9
20	665.9	6.99	670.6	+4.7
21	721.1	9.27	729.7	+8.6
22	767.7	32.06	783.4	+15.7
23	782.5	57.70	794.9	+12.4
24	802.0	5.56	812.3	+10.3
25	810.8	20.28	815.7	+4.9
26	844.3	9.90	863.5	+19.3
27	889.9	15.09	897.4	+7.5
28	891.8	0.04	910.3	+18.5
29	933.1	0.33	939.0	+5.9
30	938.8	0.28	964.3	+25.5
31	980.8	0.75	1013.6	+32.8
32	999.6	0.22	1027.7	+28.1
33	1007.7	0.01	1036.3	+28.6
34	1025.4	0.04	1038.7	+13.3
35	1027.9	2.45	1046.3	+18.3
36	1068.1	29.15	1083.0	+14.9
37	1093.7	4.29	1098.6	+4.9
38	1163.2	0.47	1120.3	-42.9
39	1168.3	11.62	1169.0	+0.7
40	1192.0	4.13	1195.8	+3.8
41	1241.1	30.70	1226.5	-14.6
42	1267.1	1.33	1257.8	-9.3
43	1282.6	8.55	1294.0	+11.3
44	1315.7	2.17	1328.7	+13.0
45	1349.0	5.03	1369.1	+20.1
46	1381.5	8.18	1393.2	+11.7
47	1422.1	12.80	1438.3	+16.3
48	1439.2	16.61	1456.2	+17.0
49	1454.5	12.32	1471.1	+16.6
50	1482.4	1.43	1492.6	+10.2
51	1520.5	6.36	1544.1	+23.6
52	1524.0	0.94	1545.5	+21.5
53	1574.1	82.22	1610.3	+36.2
54	1581.5	0.52	1629.6	+48.2
55	1602.9	16.60	1639.3	+36.5
56	1655.5	0.48	1691.2	+35.7
57	1684.7	6.12	1719.6	+34.9
58	1812.9	182.73	1847.5	+34.6
59	2868.0	190.43	2920.9	+52.9
60	3178.7	9.83	3223.0	+44.3
61	3192.3	4.39	3234.7	+42.3
62	3204.7	13.44	3247.3	+42.6
63	3204.9	5.53	3247.5	+42.6
64	3219.5	12.96	3262.6	+43.0
65	3222.7	16.18	3265.7	+42.9
66	3225.4	11.28	3268.1	+42.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 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 10:08:01 → 2026-09-20 11:34:53, 5212 s, peak 5.68 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