naphthalene+OCH3+NO2 C11H9NO3

B_1139ae8d01 · SMILES COc1ccc2ccc([N+](=O)[O-])cc2c1 · InChIKey OCKUAADKTDWPFH-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1394 cm⁻¹ (7.2 µm), 430 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 — 2026-09-26, ubuntu-32gb-hel1-18
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	51.7	0.10	75.5	+23.9
2	63.0	1.74	112.1	+49.1
3	102.5	2.81	123.4	+20.9
4	136.1	0.87	148.9	+12.8
5	148.0	0.10	160.6	+12.6
6	236.8	0.43	252.7	+15.9
7	242.6	3.14	253.3	+10.7
8	263.9	1.82	275.6	+11.6
9	315.5	1.46	323.3	+7.9
10	316.6	1.83	328.0	+11.4
11	365.8	0.25	373.4	+7.6
12	420.1	0.06	428.0	+7.9
13	425.0	0.14	435.4	+10.3
14	484.0	8.58	487.8	+3.8
15	532.0	5.25	539.9	+7.9
16	562.4	6.73	568.4	+5.9
17	565.1	0.57	581.9	+16.8
18	630.9	4.36	637.8	+6.9
19	643.3	0.73	647.6	+4.3
20	643.4	2.55	655.1	+11.7
21	731.3	18.92	738.9	+7.5
22	746.3	19.16	765.5	+19.2
23	763.4	0.35	778.0	+14.5
24	788.9	1.11	797.9	+9.0
25	812.0	4.95	822.9	+10.8
26	840.1	47.93	854.9	+14.8
27	858.8	41.07	873.7	+14.9
28	874.8	8.38	888.2	+13.4
29	938.1	21.37	956.4	+18.3
30	957.2	3.63	978.2	+21.0
31	966.9	2.10	981.1	+14.3
32	973.2	0.60	983.0	+9.8
33	979.9	0.20	1010.3	+30.4
34	1077.5	28.95	1095.4	+17.9
35	1110.3	86.08	1128.7	+18.4
36	1163.4	13.58	1159.8	-3.6
37	1183.1	0.72	1184.1	+1.0
38	1190.3	2.98	1184.4	-5.8
39	1208.0	65.62	1210.0	+2.1
40	1219.4	28.31	1214.7	-4.7
41	1267.6	13.03	1270.5	+2.9
42	1293.3	19.24	1300.0	+6.7
43	1313.0	350.85	1323.5	+10.5
44	1368.2	9.19	1372.7	+4.5
45	1394.0	429.72	1399.8	+5.8
46	1412.5	28.74	1434.8	+22.3
47	1433.3	10.52	1441.9	+8.6
48	1479.5	3.35	1499.3	+19.9
49	1495.3	48.58	1502.8	+7.5
50	1515.6	25.04	1529.1	+13.5
51	1523.7	6.02	1532.1	+8.4
52	1533.6	36.69	1540.3	+6.7
53	1565.7	52.30	1593.1	+27.4
54	1613.8	106.17	1640.5	+26.7
55	1641.4	17.55	1672.6	+31.2
56	1667.8	184.62	1695.6	+27.7
57	1686.7	28.02	1732.3	+45.6
58	3029.6	65.81	3065.2	+35.6
59	3090.9	40.91	3138.4	+47.5
60	3162.7	24.45	3205.4	+42.7
61	3189.4	2.14	3233.2	+43.8
62	3194.1	17.66	3236.6	+42.5
63	3212.4	3.35	3255.1	+42.7
64	3230.0	10.85	3274.5	+44.5
65	3241.9	1.06	3285.2	+43.2
66	3257.8	2.60	3300.7	+42.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 7 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-hel1-18, 2026-09-26 21:24:13 → 2026-09-26 22:35:36, 4282 s, peak 4.95 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