phenazine+CHO C13H8N2O

A2_05e08111d2 · SMILES O=Cc1ccc2nc3ccccc3nc2c1 · InChIKey PMZHOEAOCLBADK-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 1797 cm⁻¹ (5.6 µm), 369 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

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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	58.1	0.27	70.0	+11.9
2	107.4	0.09	121.4	+14.0
3	129.7	9.55	150.7	+21.0
4	151.7	2.89	159.9	+8.3
5	222.9	2.99	235.6	+12.7
6	263.2	0.00	280.4	+17.2
7	272.6	15.86	280.6	+7.9
8	326.0	0.78	328.2	+2.2
9	338.8	1.25	344.5	+5.7
10	409.4	5.68	420.9	+11.4
11	449.3	1.37	455.4	+6.1
12	496.1	0.60	508.1	+12.0
13	501.9	1.18	508.5	+6.6
14	504.0	0.10	511.8	+7.8
15	535.0	2.15	549.2	+14.1
16	559.3	6.65	564.5	+5.2
17	618.4	3.80	622.6	+4.1
18	620.0	4.84	633.6	+13.5
19	631.0	0.52	636.0	+5.1
20	711.8	22.84	719.1	+7.3
21	755.2	0.59	764.0	+8.8
22	766.9	0.15	781.4	+14.6
23	782.1	68.70	790.2	+8.1
24	796.5	68.23	799.6	+3.1
25	814.0	1.82	829.3	+15.3
26	855.7	3.82	858.2	+2.5
27	858.4	25.44	871.2	+12.9
28	890.9	0.42	905.8	+14.9
29	917.5	5.71	931.7	+14.2
30	923.5	4.04	932.7	+9.2
31	980.1	0.83	988.8	+8.7
32	980.3	1.30	1007.6	+27.3
33	1004.8	0.00	1033.2	+28.4
34	1007.1	0.00	1034.4	+27.3
35	1028.8	2.49	1039.6	+10.9
36	1031.1	0.48	1049.4	+18.3
37	1147.1	11.88	1111.4	-35.7
38	1164.3	18.40	1162.4	-1.8
39	1175.0	43.15	1171.6	-3.4
40	1190.9	56.24	1200.8	+10.0
41	1237.2	0.41	1224.2	-13.0
42	1260.2	6.70	1248.2	-12.1
43	1293.6	3.16	1301.9	+8.4
44	1327.2	12.33	1341.5	+14.3
45	1335.0	16.72	1354.7	+19.7
46	1391.5	32.92	1401.3	+9.8
47	1398.6	4.83	1412.7	+14.1
48	1430.2	1.38	1438.6	+8.5
49	1451.1	7.95	1471.7	+20.6
50	1482.8	5.51	1501.0	+18.2
51	1512.5	3.23	1533.9	+21.5
52	1528.2	13.77	1553.4	+25.1
53	1571.3	10.64	1603.1	+31.8
54	1578.3	10.31	1627.1	+48.8
55	1605.0	2.09	1637.4	+32.4
56	1661.8	23.82	1701.2	+39.4
57	1691.0	12.76	1727.9	+37.0
58	1796.8	369.17	1832.0	+35.2
59	2923.0	135.56	2973.1	+50.1
60	3193.4	3.58	3235.7	+42.3
61	3199.2	3.91	3243.2	+44.1
62	3205.4	9.69	3247.8	+42.4
63	3212.7	2.32	3255.5	+42.8
64	3219.7	10.23	3262.6	+42.9
65	3223.5	20.07	3266.1	+42.6
66	3228.2	4.73	3271.0	+42.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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 05:48:50 → 2026-09-20 07:17:01, 5290 s, peak 5.62 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