naphthalene+CH3+vinyl C13H12

B_3fd27f495b · SMILES C=CCc1ccc2ccccc2c1 · InChIKey SPOPFXRSBQPLLV-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

54 infrared-active bands (500–3500 cm⁻¹); the strongest at 3194 cm⁻¹ (3.1 µm), 44 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 — 2026-09-29, ubuntu-32gb-hel1-21
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)

69 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	31.9	0.10	60.3	+28.4
2	75.4	0.05	92.3	+16.9
3	100.3	0.66	119.9	+19.6
4	179.2	0.33	183.6	+4.5
5	186.2	0.48	197.9	+11.7
6	260.1	0.42	269.2	+9.1
7	320.2	1.00	326.4	+6.3
8	374.6	0.68	380.3	+5.7
9	406.4	0.42	417.1	+10.6
10	434.0	0.38	441.3	+7.3
11	475.9	1.03	482.5	+6.7
12	492.7	10.59	497.8	+5.1
13	527.5	0.50	531.6	+4.1
14	527.9	0.12	539.9	+12.0
15	620.0	7.58	627.5	+7.5
16	640.7	0.68	650.0	+9.2
17	656.8	0.59	667.6	+10.8
18	748.9	6.55	757.1	+8.2
19	766.5	19.08	777.4	+10.9
20	783.6	0.84	792.5	+9.0
21	786.3	0.35	799.1	+12.8
22	832.4	35.51	848.2	+15.8
23	872.2	8.49	885.8	+13.5
24	899.6	5.78	910.0	+10.4
25	923.8	5.88	937.7	+13.9
26	939.4	10.66	949.7	+10.3
27	942.1	30.58	966.1	+24.1
28	955.2	1.13	975.5	+20.4
29	957.7	5.46	986.4	+28.8
30	967.6	0.54	989.5	+21.9
31	980.5	2.04	1000.8	+20.3
32	988.8	0.02	1020.2	+31.4
33	1037.3	15.56	1052.1	+14.9
34	1051.0	1.77	1059.2	+8.2
35	1139.7	1.28	1150.7	+10.9
36	1154.1	1.21	1156.5	+2.4
37	1182.2	4.44	1165.2	-17.0
38	1185.8	1.53	1189.3	+3.5
39	1197.3	0.42	1201.5	+4.2
40	1238.6	1.97	1232.0	-6.7
41	1258.5	5.63	1270.1	+11.7
42	1281.3	7.35	1286.0	+4.7
43	1299.0	6.77	1304.6	+5.7
44	1329.9	7.93	1335.4	+5.5
45	1344.4	4.15	1361.2	+16.8
46	1409.8	3.24	1396.0	-13.8
47	1414.7	2.68	1421.0	+6.3
48	1420.7	1.31	1427.3	+6.6
49	1472.7	1.34	1477.0	+4.3
50	1486.5	0.60	1501.2	+14.7
51	1502.6	5.13	1515.4	+12.8
52	1519.6	0.50	1532.9	+13.3
53	1562.7	10.64	1590.1	+27.4
54	1626.1	0.09	1658.0	+31.9
55	1661.5	11.35	1688.3	+26.8
56	1688.7	6.00	1735.3	+46.7
57	1730.2	8.10	1760.2	+30.0
58	3019.6	28.74	3063.9	+44.3
59	3051.7	16.04	3106.3	+54.6
60	3147.9	19.69	3188.4	+40.5
61	3157.8	5.33	3201.4	+43.5
62	3171.4	6.08	3215.5	+44.2
63	3175.5	4.03	3219.0	+43.5
64	3179.7	0.62	3223.7	+43.9
65	3184.3	8.04	3228.3	+44.0
66	3190.0	21.89	3233.8	+43.9
67	3193.9	43.57	3237.1	+43.2
68	3207.1	32.47	3249.7	+42.6
69	3235.5	20.21	3279.6	+44.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 11 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-hel1-21, 2026-09-29 13:51:19 → 2026-09-29 14:54:55, 3815 s, peak 4.8 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