naphthalene+COOH+NO2 C11H7NO4

B_311a1fda42 · SMILES O=C(O)c1cc([N+](=O)[O-])c2ccccc2c1 · InChIKey QSKMHFGBHYAKRU-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1826 cm⁻¹ (5.5 µm), 346 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 — 2026-09-29, ubuntu-32gb-hel1-16
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	53.9	0.27	95.7	+41.8
2	59.7	0.42	97.8	+38.1
3	85.8	0.29	124.3	+38.5
4	111.8	0.53	130.2	+18.4
5	143.8	0.14	156.3	+12.5
6	201.8	1.35	216.6	+14.8
7	224.3	2.57	237.2	+13.0
8	262.0	0.13	274.2	+12.2
9	331.4	1.04	337.1	+5.6
10	339.7	2.17	348.4	+8.8
11	370.7	0.34	382.1	+11.4
12	408.6	1.43	419.0	+10.4
13	449.2	2.01	458.4	+9.2
14	486.3	5.10	502.9	+16.6
15	519.8	24.69	527.9	+8.1
16	536.3	11.70	543.4	+7.0
17	585.8	30.06	602.1	+16.4
18	599.3	24.81	608.5	+9.2
19	634.1	38.68	648.0	+13.9
20	646.7	39.48	673.3	+26.6
21	665.3	39.74	674.6	+9.3
22	734.0	7.76	747.2	+13.2
23	754.3	8.19	768.3	+14.0
24	769.9	2.25	785.0	+15.1
25	785.6	79.16	801.9	+16.3
26	795.6	14.69	811.1	+15.5
27	804.4	20.02	820.1	+15.8
28	884.5	3.49	892.5	+8.0
29	887.0	1.38	899.6	+12.6
30	936.3	6.76	951.2	+14.8
31	947.9	7.83	963.7	+15.9
32	967.2	7.38	994.3	+27.1
33	976.1	2.94	1004.0	+27.9
34	1007.7	0.04	1035.2	+27.5
35	1022.4	12.89	1036.4	+14.1
36	1065.1	10.44	1074.7	+9.6
37	1131.0	34.32	1140.5	+9.5
38	1170.2	209.37	1178.3	+8.1
39	1188.6	84.64	1185.1	-3.5
40	1206.2	89.59	1220.1	+13.9
41	1229.9	18.48	1238.2	+8.2
42	1258.5	2.38	1256.3	-2.2
43	1295.6	25.11	1304.0	+8.4
44	1384.6	230.44	1383.6	-1.0
45	1388.0	87.64	1400.0	+12.0
46	1395.3	66.86	1412.1	+16.8
47	1402.3	7.10	1431.6	+29.3
48	1434.2	38.61	1441.4	+7.3
49	1475.8	39.47	1492.0	+16.2
50	1502.2	31.47	1520.7	+18.5
51	1557.7	10.43	1587.7	+30.0
52	1618.3	26.06	1649.6	+31.3
53	1628.3	88.10	1654.5	+26.2
54	1663.4	28.14	1691.8	+28.4
55	1682.7	67.09	1727.7	+45.0
56	1826.2	345.71	1861.3	+35.1
57	3189.9	0.50	3232.3	+42.5
58	3200.1	12.65	3242.4	+42.3
59	3214.9	21.36	3257.1	+42.2
60	3224.2	0.91	3267.2	+43.0
61	3260.5	11.92	3303.5	+43.0
62	3276.4	2.70	3320.7	+44.2
63	3698.4	95.89	3737.6	+39.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-28 22:59:55 → 2026-09-29 00:19:25, 4770 s, peak 5.32 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