naphthalene+NO2+NO2 C10H6N2O4

B_0464551954 · SMILES O=[N+]([O-])c1cc2ccccc2cc1[N+](=O)[O-] · InChIKey IBKNJPIEUANCFH-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

31 infrared-active bands (500–3500 cm⁻¹); the strongest at 1407 cm⁻¹ (7.1 µm), 305 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 — 2026-09-25, ubuntu-32gb-hel1-18
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)

60 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	47.8	0.02	98.5	+50.8
2	78.5	0.13	114.3	+35.8
3	96.0	1.07	126.0	+30.0
4	101.9	0.01	139.4	+37.5
5	182.5	1.41	196.4	+14.0
6	198.3	0.89	217.3	+19.0
7	234.3	0.37	245.6	+11.3
8	235.9	2.38	254.4	+18.5
9	322.4	0.65	329.6	+7.2
10	341.8	1.89	347.5	+5.6
11	378.0	2.11	389.3	+11.3
12	411.2	0.03	427.7	+16.5
13	417.8	2.50	433.3	+15.5
14	494.8	11.75	500.3	+5.5
15	541.3	0.20	554.1	+12.8
16	592.6	1.10	599.5	+6.9
17	599.4	8.05	609.1	+9.7
18	626.1	4.52	636.6	+10.4
19	641.3	1.19	648.0	+6.6
20	681.3	6.57	699.1	+17.8
21	752.3	1.56	769.9	+17.6
22	763.8	17.39	780.6	+16.8
23	777.4	46.11	793.3	+15.9
24	777.6	3.90	797.5	+19.8
25	799.5	3.60	812.1	+12.6
26	811.5	36.42	827.2	+15.7
27	873.3	51.05	890.1	+16.7
28	879.3	4.99	893.9	+14.6
29	921.4	3.01	929.9	+8.5
30	930.6	22.36	949.8	+19.2
31	934.0	4.61	951.7	+17.8
32	973.2	5.67	1001.7	+28.5
33	1005.7	0.01	1033.4	+27.7
34	1049.0	1.39	1060.8	+11.8
35	1052.7	0.88	1071.3	+18.6
36	1162.9	32.67	1167.2	+4.4
37	1171.3	1.71	1175.4	+4.2
38	1193.7	0.00	1181.9	-11.8
39	1251.0	1.34	1243.5	-7.5
40	1263.8	2.42	1265.2	+1.4
41	1295.3	4.57	1302.9	+7.6
42	1365.3	0.67	1375.9	+10.7
43	1397.0	128.79	1394.9	-2.1
44	1406.9	304.62	1441.4	+34.4
45	1411.9	177.30	1443.1	+31.3
46	1442.6	1.11	1454.2	+11.6
47	1490.0	10.89	1506.5	+16.6
48	1494.1	6.47	1516.9	+22.9
49	1560.0	2.14	1588.9	+29.0
50	1626.8	8.80	1656.8	+30.0
51	1633.7	216.66	1660.1	+26.4
52	1661.8	183.18	1690.1	+28.3
53	1666.3	28.25	1694.8	+28.5
54	1679.6	13.37	1727.5	+47.9
55	3192.8	0.90	3234.8	+42.0
56	3197.9	0.33	3240.0	+42.1
57	3208.6	15.78	3250.5	+41.9
58	3219.1	17.90	3260.7	+41.6
59	3230.2	0.79	3273.0	+42.8
60	3231.0	0.29	3273.8	+42.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 15:56:01 → 2026-09-25 17:09:12, 4390 s, peak 5.23 GB, deck 9e27bf8e9348
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