dibenzofuran+NO2 C12H7NO3

A2_23d2ef8efb · SMILES O=[N+]([O-])c1ccc2oc3ccccc3c2c1 · InChIKey YPFPLEUXZNAAEE-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

38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1394 cm⁻¹ (7.2 µm), 436 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-hel1-11
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	57.7	0.01	93.4	+35.7
2	79.5	0.53	125.5	+45.9
3	129.3	2.77	142.6	+13.2
4	141.4	1.00	150.6	+9.2
5	200.1	1.97	212.0	+12.0
6	275.8	1.92	289.0	+13.2
7	305.5	0.08	317.3	+11.8
8	322.2	0.05	328.7	+6.5
9	356.5	0.02	370.3	+13.8
10	434.5	2.84	444.3	+9.8
11	453.3	0.07	458.9	+5.6
12	479.7	2.18	484.0	+4.3
13	501.9	1.09	509.4	+7.5
14	568.4	0.99	574.5	+6.1
15	569.2	1.01	582.0	+12.7
16	582.2	0.00	597.2	+15.0
17	615.4	10.60	621.2	+5.8
18	636.9	3.50	640.9	+4.0
19	701.0	19.12	708.2	+7.2
20	729.3	16.77	748.9	+19.7
21	755.3	7.08	775.8	+20.5
22	761.0	21.00	781.1	+20.1
23	772.1	40.65	787.5	+15.4
24	784.1	13.49	793.5	+9.3
25	842.0	6.00	854.3	+12.3
26	845.3	19.78	862.6	+17.3
27	865.9	25.02	873.2	+7.3
28	871.9	0.16	891.5	+19.7
29	911.4	28.50	924.4	+13.0
30	925.4	12.75	947.2	+21.9
31	940.5	1.20	971.5	+31.0
32	970.1	0.77	996.6	+26.5
33	980.6	0.01	1012.4	+31.7
34	1033.9	1.91	1041.9	+8.0
35	1047.7	15.20	1052.9	+5.1
36	1109.1	38.54	1124.3	+15.2
37	1139.0	32.22	1145.4	+6.4
38	1147.1	15.91	1148.4	+1.3
39	1187.0	2.36	1183.2	-3.9
40	1220.8	76.23	1228.3	+7.6
41	1235.7	109.38	1248.1	+12.4
42	1287.0	31.21	1296.8	+9.8
43	1293.0	30.25	1298.5	+5.5
44	1332.7	16.27	1331.9	-0.7
45	1383.9	0.38	1358.6	-25.3
46	1394.2	435.71	1376.0	-18.2
47	1410.7	3.41	1439.3	+28.6
48	1478.5	5.81	1492.9	+14.4
49	1490.5	29.16	1505.4	+14.9
50	1513.2	58.45	1531.4	+18.2
51	1530.5	5.09	1550.8	+20.3
52	1619.6	117.41	1645.5	+25.9
53	1637.7	22.44	1671.5	+33.8
54	1649.7	11.11	1683.2	+33.5
55	1664.1	78.34	1698.1	+34.0
56	1687.2	3.83	1731.4	+44.3
57	3194.3	0.42	3236.4	+42.1
58	3204.2	8.54	3246.5	+42.3
59	3215.5	19.28	3257.7	+42.2
60	3229.1	6.88	3271.3	+42.2
61	3230.7	2.06	3272.2	+41.5
62	3251.7	1.84	3294.0	+42.3
63	3258.8	4.19	3301.4	+42.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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-hel1-11, 2026-09-22 01:17:18 → 2026-09-22 02:37:00, 4782 s, peak 5.32 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