dibenzofuran+NO2 C12H7NO3

A2_3ac24b6972 · SMILES O=[N+]([O-])c1cccc2oc3ccccc3c12 · InChIKey AMKYSWHDHALJOT-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1396 cm⁻¹ (7.2 µm), 168 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-hel1-12
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)

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	23.6	0.16	96.9	+73.3
2	78.4	2.73	116.9	+38.5
3	119.5	0.57	134.3	+14.7
4	184.0	2.75	195.6	+11.6
5	197.5	0.20	211.6	+14.2
6	264.4	0.44	277.2	+12.8
7	301.4	0.08	312.1	+10.8
8	323.7	0.35	333.6	+9.9
9	376.3	2.82	383.6	+7.3
10	411.1	1.08	419.6	+8.5
11	443.1	3.40	457.3	+14.2
12	487.3	0.67	497.6	+10.4
13	508.3	0.21	520.8	+12.5
14	567.0	0.96	572.2	+5.2
15	573.2	1.26	588.1	+14.9
16	577.6	0.25	590.8	+13.1
17	600.7	3.30	607.4	+6.7
18	656.5	5.10	661.9	+5.4
19	677.5	0.83	684.0	+6.6
20	724.4	5.80	742.4	+18.0
21	748.9	30.19	770.0	+21.1
22	759.6	26.25	779.8	+20.2
23	772.8	24.95	784.8	+12.0
24	778.6	10.53	788.3	+9.8
25	817.9	22.90	838.3	+20.5
26	840.3	37.02	853.3	+13.0
27	868.2	12.85	876.6	+8.4
28	873.8	0.99	897.9	+24.0
29	928.6	0.24	950.7	+22.0
30	953.2	1.48	987.0	+33.8
31	978.5	1.04	1010.9	+32.4
32	988.9	0.10	1014.3	+25.4
33	997.7	16.29	1018.6	+20.9
34	1020.3	0.51	1028.6	+8.2
35	1052.3	7.42	1064.0	+11.7
36	1102.8	12.29	1108.5	+5.7
37	1138.6	15.03	1147.0	+8.3
38	1181.5	6.41	1182.3	+0.8
39	1186.9	1.49	1190.4	+3.4
40	1206.5	14.97	1214.0	+7.6
41	1236.8	79.93	1249.5	+12.7
42	1279.2	41.44	1290.0	+10.8
43	1297.2	43.14	1312.2	+15.1
44	1330.0	28.91	1332.3	+2.3
45	1369.9	136.78	1343.8	-26.1
46	1395.8	167.98	1373.4	-22.4
47	1404.6	62.10	1442.3	+37.7
48	1471.8	24.05	1484.7	+12.9
49	1491.4	40.22	1506.4	+15.0
50	1509.7	8.12	1527.5	+17.8
51	1527.2	5.32	1547.8	+20.6
52	1611.2	54.84	1643.1	+31.9
53	1628.1	73.26	1659.7	+31.6
54	1640.2	93.57	1671.8	+31.7
55	1659.7	2.46	1695.0	+35.3
56	1685.5	42.79	1727.9	+42.4
57	3195.2	4.38	3237.4	+42.3
58	3210.2	22.12	3252.5	+42.3
59	3213.7	3.65	3255.5	+41.8
60	3227.5	7.66	3269.2	+41.6
61	3231.8	3.94	3273.2	+41.4
62	3260.3	2.27	3302.4	+42.2
63	3289.4	4.65	3332.3	+42.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-22 07:57:53 → 2026-09-22 09:18:10, 4816 s, peak 5.46 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