naphthalene+Cl+vinyl C12H9Cl

B_02dd029c64 · SMILES C=Cc1ccc(Cl)c2ccccc12 · InChIKey NYUXIFDLNGQOLF-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 940 cm⁻¹ (10.6 µm), 52 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)

60 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	79.3	0.07	98.3	+19.0
2	101.7	0.20	124.8	+23.1
3	127.0	0.05	138.2	+11.2
4	187.2	1.62	200.3	+13.2
5	214.5	0.73	222.9	+8.4
6	236.4	0.49	246.4	+10.0
7	307.7	0.95	316.7	+9.1
8	352.4	2.66	356.7	+4.4
9	395.7	4.41	404.0	+8.3
10	422.1	4.33	432.2	+10.2
11	473.5	0.92	479.6	+6.1
12	479.1	0.03	489.9	+10.8
13	528.6	0.31	533.3	+4.7
14	545.8	4.06	552.2	+6.3
15	600.6	1.82	609.8	+9.1
16	627.9	1.31	642.9	+15.0
17	653.5	12.49	660.6	+7.1
18	709.7	7.60	719.2	+9.5
19	723.0	0.71	731.4	+8.4
20	780.0	33.88	791.6	+11.6
21	799.6	10.88	810.3	+10.7
22	806.2	0.03	815.0	+8.8
23	851.3	26.62	869.9	+18.6
24	883.8	1.06	900.0	+16.2
25	938.4	30.77	953.7	+15.4
26	939.7	52.15	973.5	+33.8
27	950.7	0.13	975.7	+24.9
28	961.0	1.29	990.4	+29.4
29	994.5	0.08	1023.2	+28.7
30	1026.5	9.49	1036.6	+10.0
31	1038.0	18.36	1053.6	+15.6
32	1066.7	0.43	1073.3	+6.6
33	1073.1	1.78	1082.1	+9.1
34	1161.4	19.38	1155.7	-5.7
35	1191.8	1.47	1188.3	-3.6
36	1198.0	1.90	1196.9	-1.1
37	1230.7	14.57	1235.1	+4.3
38	1260.7	0.23	1258.4	-2.3
39	1291.2	10.86	1294.8	+3.6
40	1344.9	0.62	1349.9	+5.0
41	1365.8	6.06	1360.9	-4.9
42	1395.8	0.05	1403.4	+7.6
43	1412.5	25.65	1422.2	+9.8
44	1465.5	4.08	1471.3	+5.8
45	1479.0	6.61	1486.2	+7.3
46	1499.4	4.93	1518.5	+19.1
47	1561.4	10.34	1590.3	+29.0
48	1622.5	15.14	1659.0	+36.5
49	1638.2	5.96	1668.8	+30.6
50	1675.0	1.47	1715.8	+40.8
51	1706.7	6.61	1739.8	+33.1
52	3161.3	10.18	3202.1	+40.9
53	3170.2	7.09	3215.4	+45.2
54	3189.3	4.04	3232.1	+42.8
55	3204.0	18.75	3247.0	+43.0
56	3204.9	9.09	3248.4	+43.5
57	3221.4	16.14	3265.8	+44.5
58	3224.8	5.68	3267.5	+42.7
59	3231.2	6.38	3276.3	+45.0
60	3247.9	15.70	3292.1	+44.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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 13:48:22 → 2026-09-25 14:41:14, 3172 s, peak 4.39 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