phenazine+OH C12H8N2O

A2_177784139f · SMILES Oc1cccc2nc3ccccc3nc12 · InChIKey SVRNCBGWUMMBQB-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1288 cm⁻¹ (7.8 µm), 172 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-hel1-9
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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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

63 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	96.8	1.38	101.8	+5.0
2	97.1	0.01	115.3	+18.2
3	203.1	0.12	213.6	+10.5
4	214.3	0.01	226.9	+12.6
5	264.5	0.13	275.6	+11.0
6	304.7	0.80	315.0	+10.3
7	347.3	12.35	356.9	+9.6
8	417.0	0.48	420.7	+3.8
9	426.6	1.70	440.6	+14.1
10	496.5	8.19	505.6	+9.0
11	497.7	0.24	508.3	+10.6
12	503.1	0.35	518.5	+15.4
13	547.6	5.67	550.2	+2.6
14	560.8	6.91	567.9	+7.0
15	582.5	0.59	597.1	+14.6
16	622.2	6.04	625.9	+3.7
17	624.4	72.22	637.9	+13.5
18	625.4	36.94	664.5	+39.1
19	659.9	3.21	666.3	+6.3
20	725.2	8.74	732.7	+7.5
21	754.4	20.74	765.9	+11.6
22	781.3	71.32	790.9	+9.6
23	792.8	4.50	807.0	+14.2
24	814.7	3.77	818.1	+3.4
25	824.3	12.77	843.6	+19.3
26	883.2	9.24	886.0	+2.8
27	886.9	0.06	902.1	+15.3
28	892.5	2.19	905.3	+12.9
29	931.8	2.58	937.7	+5.8
30	975.8	0.76	1005.4	+29.6
31	982.5	0.48	1017.3	+34.8
32	1003.5	0.00	1031.8	+28.3
33	1030.0	2.69	1040.1	+10.1
34	1064.6	5.03	1075.6	+11.0
35	1105.2	13.26	1093.8	-11.5
36	1165.1	15.48	1125.0	-40.2
37	1166.5	3.36	1171.0	+4.4
38	1194.5	0.93	1198.6	+4.1
39	1250.0	21.13	1224.5	-25.6
40	1271.5	4.56	1276.1	+4.6
41	1287.8	172.49	1306.1	+18.3
42	1315.0	3.93	1327.2	+12.2
43	1352.4	22.88	1369.5	+17.1
44	1367.3	36.10	1384.1	+16.8
45	1395.0	58.80	1408.0	+13.1
46	1438.0	47.69	1456.6	+18.5
47	1453.7	7.59	1471.7	+17.9
48	1494.2	53.73	1513.0	+18.8
49	1526.6	102.22	1550.4	+23.8
50	1531.2	0.87	1554.7	+23.5
51	1568.7	38.47	1609.4	+40.7
52	1580.9	28.45	1622.5	+41.6
53	1615.8	37.86	1649.4	+33.6
54	1672.1	5.64	1709.1	+37.0
55	1699.6	27.01	1733.4	+33.8
56	3192.0	3.42	3234.7	+42.7
57	3195.2	11.81	3238.0	+42.8
58	3203.7	8.64	3246.5	+42.9
59	3216.5	15.65	3259.7	+43.2
60	3221.6	4.30	3263.9	+42.3
61	3222.1	21.36	3264.9	+42.8
62	3227.7	11.34	3270.4	+42.7
63	3575.4	75.63	3618.6	+43.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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, 2026-09-21 02:18:40 → 2026-09-21 03:30:51, 4330 s, peak 5.21 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