naphthalene+OCH3+NO2 C11H9NO3

B_047f1d1c9e · SMILES COc1ccc([N+](=O)[O-])c2ccccc12 · InChIKey YFJKGPRYPHFGQD-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1369 cm⁻¹ (7.3 µm), 402 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-hel1-16
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)

66 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	40.9	0.38	94.6	+53.7
2	76.2	0.03	113.3	+37.1
3	96.2	5.17	120.3	+24.1
4	138.5	3.07	154.5	+16.0
5	198.9	0.33	208.7	+9.8
6	199.7	2.34	212.6	+12.9
7	239.0	3.02	245.0	+6.0
8	244.7	0.57	250.0	+5.3
9	317.2	0.22	325.3	+8.1
10	334.5	0.13	345.9	+11.4
11	375.6	1.18	383.4	+7.8
12	425.7	2.08	435.0	+9.4
13	434.3	2.67	442.9	+8.6
14	478.5	2.31	484.3	+5.8
15	481.5	0.40	492.2	+10.7
16	565.9	2.77	573.7	+7.8
17	588.5	2.18	596.8	+8.3
18	629.5	6.21	635.3	+5.8
19	652.2	14.88	659.4	+7.2
20	657.1	2.29	672.2	+15.1
21	734.5	14.06	741.7	+7.2
22	745.2	5.11	768.5	+23.3
23	783.5	51.24	797.4	+13.9
24	791.7	16.89	804.0	+12.3
25	801.0	1.49	807.7	+6.7
26	835.2	21.35	850.8	+15.5
27	838.9	23.09	857.8	+18.9
28	890.9	0.16	905.3	+14.4
29	966.1	3.86	988.4	+22.3
30	973.5	0.78	1001.3	+27.9
31	995.0	12.34	1011.3	+16.2
32	1004.5	0.12	1032.5	+28.0
33	1028.3	40.96	1042.6	+14.3
34	1069.5	12.91	1078.9	+9.4
35	1132.2	109.75	1139.9	+7.7
36	1180.2	9.96	1184.0	+3.7
37	1183.2	0.96	1187.5	+4.4
38	1193.1	30.83	1188.4	-4.7
39	1200.7	4.01	1207.1	+6.4
40	1220.3	16.95	1225.8	+5.5
41	1231.9	7.70	1235.0	+3.1
42	1286.8	35.42	1291.2	+4.4
43	1312.1	314.22	1311.0	-1.1
44	1368.9	401.89	1366.2	-2.7
45	1377.0	88.47	1399.3	+22.3
46	1419.8	0.19	1432.9	+13.0
47	1424.4	69.98	1442.2	+17.8
48	1476.8	47.76	1483.3	+6.4
49	1493.6	13.86	1501.5	+7.9
50	1510.9	16.84	1525.5	+14.5
51	1521.7	7.18	1527.6	+5.8
52	1532.2	29.76	1538.6	+6.5
53	1569.2	63.32	1595.4	+26.2
54	1605.2	126.81	1628.0	+22.8
55	1628.8	153.84	1658.2	+29.4
56	1655.6	46.05	1681.6	+26.0
57	1678.9	32.98	1721.3	+42.5
58	3041.1	54.02	3076.3	+35.3
59	3106.8	31.41	3153.8	+47.0
60	3170.4	17.28	3213.1	+42.7
61	3191.5	7.84	3233.9	+42.4
62	3206.7	22.40	3249.0	+42.4
63	3237.3	7.59	3281.1	+43.8
64	3238.0	5.83	3281.8	+43.8
65	3254.1	1.87	3297.5	+43.4
66	3287.3	4.16	3331.8	+44.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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-hel1-16, 2026-09-25 15:28:11 → 2026-09-25 16:47:06, 4735 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