phenazine+ethynyl C14H8N2

A2_2e1bd8f645 · SMILES C#Cc1cccc2nc3ccccc3nc12 · InChIKey MRXZWWCPAWQUOJ-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 3496 cm⁻¹ (2.9 µm), 76 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 — 2026-09-22, 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	72.5	0.04	91.0	+18.5
2	95.8	2.60	111.8	+16.0
3	115.3	0.70	130.9	+15.6
4	158.3	0.90	175.4	+17.1
5	244.7	0.23	263.1	+18.3
6	251.7	3.36	264.3	+12.6
7	285.0	0.22	293.3	+8.3
8	382.9	0.73	394.5	+11.6
9	383.3	0.87	400.5	+17.2
10	407.0	0.38	410.5	+3.5
11	456.6	3.14	470.4	+13.9
12	496.5	0.46	502.7	+6.1
13	497.2	4.23	511.1	+13.9
14	508.8	0.00	522.4	+13.6
15	529.1	0.28	536.1	+7.1
16	570.0	45.56	589.0	+19.0
17	579.5	1.64	598.0	+18.5
18	584.1	1.47	622.7	+38.6
19	619.3	11.30	652.5	+33.2
20	623.7	35.31	661.0	+37.3
21	647.3	0.16	671.0	+23.6
22	665.5	4.88	681.4	+15.9
23	705.9	4.58	713.1	+7.2
24	765.7	34.31	781.9	+16.2
25	782.7	51.91	794.9	+12.2
26	799.6	7.03	805.7	+6.1
27	800.4	2.22	814.9	+14.6
28	844.5	12.59	865.6	+21.1
29	875.0	14.52	877.2	+2.2
30	889.3	0.07	908.8	+19.5
31	931.6	1.63	938.0	+6.4
32	932.0	0.91	964.2	+32.2
33	978.1	0.72	1011.2	+33.1
34	992.9	0.27	1021.6	+28.8
35	1004.9	0.00	1034.3	+29.4
36	1027.6	1.34	1038.4	+10.9
37	1045.7	22.53	1058.2	+12.6
38	1086.5	2.55	1090.8	+4.3
39	1162.8	10.63	1114.4	-48.4
40	1167.1	10.05	1169.5	+2.5
41	1192.5	0.57	1196.4	+3.9
42	1246.8	2.68	1223.9	-23.0
43	1261.3	0.17	1265.1	+3.8
44	1290.7	0.27	1302.3	+11.6
45	1317.5	0.14	1331.2	+13.7
46	1346.0	2.54	1366.6	+20.6
47	1385.4	17.40	1397.6	+12.2
48	1413.2	2.71	1427.8	+14.7
49	1436.6	0.92	1455.3	+18.7
50	1460.8	7.09	1479.0	+18.2
51	1517.0	6.08	1541.6	+24.6
52	1524.2	8.66	1545.4	+21.2
53	1573.3	23.98	1610.7	+37.4
54	1580.2	6.77	1627.8	+47.6
55	1604.4	2.18	1642.5	+38.0
56	1647.8	1.49	1683.8	+36.0
57	1682.8	2.72	1718.3	+35.6
58	2225.9	1.07	2265.3	+39.4
59	3191.0	4.40	3233.6	+42.6
60	3197.6	7.62	3240.1	+42.5
61	3203.5	11.55	3246.2	+42.7
62	3215.8	6.28	3258.7	+42.9
63	3218.5	12.69	3261.8	+43.3
64	3222.6	28.60	3265.6	+42.9
65	3224.1	5.82	3266.9	+42.9
66	3495.8	75.70	3530.3	+34.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-22 17:06:52 → 2026-09-22 18:31:35, 5082 s, peak 5.66 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