naphthalene+NO2+vinyl C12H9NO2

B_5c26b3382b · SMILES C=Cc1c([N+](=O)[O-])ccc2ccccc12 · InChIKey WWIMJVWYAZKZJU-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1387 cm⁻¹ (7.2 µm), 404 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-hel1-14
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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	39.6	0.19	86.1	+46.5
2	70.5	1.17	110.9	+40.4
3	100.4	0.81	119.6	+19.1
4	115.7	0.26	136.9	+21.1
5	195.1	1.31	204.0	+8.9
6	218.9	2.32	231.8	+12.9
7	247.6	1.18	261.6	+14.0
8	319.1	1.69	333.8	+14.7
9	330.0	0.33	337.2	+7.2
10	359.9	1.02	368.9	+9.0
11	405.8	1.81	416.6	+10.8
12	440.0	3.05	446.9	+6.9
13	482.0	2.27	490.5	+8.5
14	498.0	1.05	508.3	+10.3
15	537.5	2.11	544.6	+7.1
16	572.6	1.88	579.0	+6.5
17	580.9	3.25	590.6	+9.6
18	612.8	2.03	622.1	+9.3
19	670.9	0.42	681.7	+10.9
20	688.3	7.86	699.8	+11.5
21	727.0	0.01	737.7	+10.8
22	750.0	2.43	763.2	+13.2
23	782.1	44.64	796.9	+14.8
24	804.7	3.20	818.9	+14.2
25	812.6	28.97	827.4	+14.8
26	846.4	26.74	860.8	+14.4
27	868.5	2.53	876.8	+8.3
28	895.0	4.16	909.6	+14.6
29	928.5	12.58	943.6	+15.2
30	952.1	33.50	983.5	+31.4
31	970.7	0.44	997.3	+26.6
32	982.9	0.57	1009.8	+27.0
33	1004.5	0.08	1031.7	+27.2
34	1018.3	15.75	1039.7	+21.5
35	1035.0	4.79	1047.7	+12.8
36	1061.8	7.29	1069.7	+7.9
37	1111.2	0.55	1116.3	+5.1
38	1177.7	13.28	1166.2	-11.5
39	1188.0	4.84	1192.8	+4.8
40	1199.9	20.56	1210.6	+10.7
41	1208.5	4.87	1215.5	+7.0
42	1247.0	1.25	1237.9	-9.1
43	1296.5	7.42	1303.3	+6.8
44	1333.7	6.51	1343.2	+9.6
45	1352.2	10.13	1355.0	+2.7
46	1387.5	403.55	1412.0	+24.5
47	1407.3	8.23	1425.8	+18.5
48	1423.6	5.77	1435.4	+11.8
49	1469.7	3.16	1475.5	+5.8
50	1473.8	9.25	1484.9	+11.1
51	1498.1	2.51	1514.7	+16.7
52	1560.5	9.73	1587.3	+26.8
53	1602.7	51.30	1631.3	+28.6
54	1646.0	52.73	1676.5	+30.5
55	1650.0	119.48	1678.5	+28.6
56	1674.2	9.48	1715.7	+41.5
57	1705.3	1.90	1741.1	+35.8
58	3166.2	5.30	3204.3	+38.0
59	3185.0	0.53	3228.0	+42.9
60	3195.7	3.87	3238.6	+42.9
61	3198.5	21.10	3241.0	+42.5
62	3210.3	26.42	3252.8	+42.5
63	3211.2	0.28	3258.0	+46.8
64	3242.9	5.78	3287.9	+45.0
65	3250.3	11.81	3293.9	+43.5
66	3258.5	2.77	3301.3	+42.8

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-hel1-14, 2026-09-30 16:17:16 → 2026-09-30 17:42:08, 5092 s, peak 5.36 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