naphthalene+OCH3+NO2 C11H9NO3

B_12ab67c1d2 · SMILES COc1ccc2cccc([N+](=O)[O-])c2c1 · InChIKey YFXRFSBKDODZQP-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1370 cm⁻¹ (7.3 µm), 362 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 — 2026-09-27, ubuntu-32gb-hel1-14
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	37.2	0.39	80.4	+43.3
2	64.8	3.99	118.7	+53.9
3	122.7	0.98	137.6	+14.9
4	145.9	0.81	154.8	+8.9
5	154.0	3.77	164.7	+10.7
6	211.1	2.92	219.8	+8.7
7	245.5	0.01	250.0	+4.4
8	263.9	0.38	276.6	+12.8
9	323.8	0.98	335.9	+12.0
10	362.2	2.30	372.6	+10.5
11	380.2	0.56	387.6	+7.3
12	408.9	0.34	416.9	+8.0
13	428.2	1.15	437.3	+9.1
14	493.2	10.91	499.0	+5.8
15	516.3	7.48	523.7	+7.4
16	535.3	4.23	541.3	+5.9
17	551.1	1.84	563.4	+12.3
18	593.8	3.04	600.7	+6.9
19	660.3	0.22	674.3	+14.0
20	681.2	9.36	687.9	+6.7
21	717.1	10.16	722.5	+5.4
22	749.7	0.32	763.0	+13.3
23	754.1	26.13	775.3	+21.2
24	804.6	13.24	817.2	+12.6
25	809.9	1.29	825.0	+15.1
26	853.1	44.48	868.0	+14.9
27	881.1	22.85	889.1	+8.0
28	889.2	21.95	900.6	+11.3
29	930.0	8.45	941.1	+11.1
30	951.8	0.74	973.9	+22.1
31	969.4	0.32	994.2	+24.9
32	986.4	1.66	1018.3	+31.9
33	1028.0	23.02	1042.3	+14.3
34	1068.2	50.70	1086.8	+18.6
35	1118.8	0.72	1126.4	+7.6
36	1164.2	36.03	1165.2	+1.0
37	1183.3	0.85	1184.3	+1.1
38	1185.7	0.36	1186.3	+0.7
39	1198.6	9.15	1207.6	+9.0
40	1224.2	6.57	1229.8	+5.6
41	1256.5	23.96	1247.8	-8.7
42	1286.8	93.25	1297.1	+10.3
43	1313.1	184.27	1318.4	+5.4
44	1369.7	361.79	1371.9	+2.3
45	1375.3	0.37	1395.0	+19.7
46	1407.7	93.35	1427.7	+20.0
47	1435.6	19.49	1435.3	-0.3
48	1481.4	20.93	1492.6	+11.1
49	1493.3	85.53	1506.3	+13.0
50	1520.5	38.30	1530.3	+9.8
51	1521.0	15.76	1534.4	+13.5
52	1532.8	27.37	1536.4	+3.6
53	1563.8	26.32	1590.8	+26.9
54	1607.4	197.41	1633.3	+25.9
55	1623.5	24.15	1654.4	+30.9
56	1664.0	15.88	1691.0	+27.0
57	1683.0	185.43	1724.7	+41.7
58	3039.6	38.91	3074.4	+34.8
59	3104.0	31.46	3150.8	+46.8
60	3166.4	25.71	3209.2	+42.8
61	3187.4	0.74	3231.3	+43.8
62	3192.7	13.22	3235.2	+42.5
63	3216.0	15.55	3258.1	+42.1
64	3223.0	7.87	3265.5	+42.5
65	3253.9	1.45	3297.1	+43.2
66	3307.7	10.81	3353.8	+46.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 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-hel1-14, 2026-09-27 21:03:37 → 2026-09-27 22:33:04, 5367 s, peak 5.5 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