naphthalene+COOH+NO2 C11H7NO4

B_5ccfd5e5fa · SMILES O=C(O)c1ccc2cc([N+](=O)[O-])ccc2c1 · InChIKey USQJGSRDZLYUEN-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

37 infrared-active bands (500–3500 cm⁻¹); the strongest at 1391 cm⁻¹ (7.2 µm), 540 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 — 2026-09-30, ubuntu-32gb-hel1-21
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	51.2	2.01	65.8	+14.5
2	55.5	0.07	94.9	+39.4
3	64.8	0.21	123.1	+58.3
4	130.6	1.77	143.8	+13.1
5	154.9	1.88	170.4	+15.5
6	194.1	0.60	198.0	+3.9
7	211.4	1.71	223.8	+12.4
8	283.6	0.65	290.3	+6.7
9	295.2	0.14	311.6	+16.4
10	366.0	0.13	376.4	+10.4
11	406.3	0.99	417.3	+11.0
12	428.4	13.87	435.5	+7.1
13	491.4	12.54	496.1	+4.7
14	500.8	5.34	508.7	+7.8
15	503.8	11.03	517.6	+13.8
16	531.9	0.63	535.8	+4.0
17	551.5	8.09	558.5	+7.0
18	596.3	37.18	623.2	+26.9
19	637.3	29.06	645.9	+8.6
20	650.4	50.00	664.5	+14.1
21	659.4	1.68	679.2	+19.8
22	732.8	55.95	742.8	+10.0
23	741.8	0.02	759.4	+17.6
24	770.5	52.12	787.1	+16.6
25	781.8	22.27	795.6	+13.8
26	803.9	18.42	814.0	+10.1
27	843.6	19.95	853.7	+10.1
28	848.6	17.28	861.6	+13.0
29	858.1	0.70	869.9	+11.8
30	933.5	0.32	950.9	+17.4
31	939.9	10.01	953.0	+13.0
32	947.9	31.54	965.1	+17.3
33	982.4	4.46	991.6	+9.1
34	988.5	0.05	1011.9	+23.4
35	998.5	0.00	1020.2	+21.7
36	1106.7	38.67	1117.9	+11.2
37	1109.8	110.00	1124.3	+14.5
38	1165.3	71.01	1158.5	-6.8
39	1179.2	2.02	1179.1	-0.1
40	1201.8	231.68	1201.6	-0.2
41	1244.1	24.58	1250.4	+6.3
42	1274.8	15.58	1280.0	+5.2
43	1297.3	8.93	1303.6	+6.3
44	1372.1	9.38	1376.3	+4.2
45	1391.1	540.11	1397.4	+6.3
46	1397.7	38.25	1425.4	+27.7
47	1424.9	29.67	1435.0	+10.0
48	1430.1	2.87	1441.8	+11.8
49	1454.8	14.10	1472.9	+18.1
50	1514.5	13.78	1532.7	+18.3
51	1556.0	6.37	1584.9	+28.9
52	1619.6	69.06	1647.3	+27.6
53	1639.6	31.63	1668.5	+28.9
54	1668.6	83.91	1698.1	+29.5
55	1685.2	13.45	1733.0	+47.8
56	1822.3	359.27	1858.8	+36.6
57	3197.8	5.02	3240.1	+42.3
58	3199.4	7.85	3242.0	+42.6
59	3224.0	0.87	3267.3	+43.3
60	3234.4	1.96	3276.5	+42.1
61	3241.1	1.18	3283.9	+42.8
62	3256.9	2.37	3299.1	+42.2
63	3697.8	95.36	3737.2	+39.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-30 12:16:21 → 2026-09-30 13:38:59, 4958 s, peak 5.39 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