naphthalene+vinyl+SH C12H10S

B_476dc42b85 · SMILES C=Cc1cccc2cc(S)ccc12 · InChIKey ILAMLJFGPIBDIK-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

51 infrared-active bands (500–3500 cm⁻¹); the strongest at 1669 cm⁻¹ (6.0 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)

63 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	68.3	0.13	77.9	+9.6
2	109.1	0.03	107.7	-1.4
3	123.1	0.65	140.1	+17.0
4	146.7	20.87	186.3	+39.6
5	182.0	0.91	226.5	+44.5
6	221.4	1.13	254.9	+33.5
7	266.4	0.74	268.2	+1.8
8	277.9	0.30	288.0	+10.1
9	321.6	0.55	327.0	+5.4
10	390.8	3.01	396.7	+5.9
11	417.6	4.68	426.3	+8.6
12	464.4	5.71	467.2	+2.8
13	503.5	3.62	508.1	+4.6
14	512.0	0.82	523.0	+11.0
15	549.8	0.71	554.8	+5.0
16	587.3	7.19	593.1	+5.8
17	630.7	0.70	645.8	+15.1
18	654.2	1.10	661.4	+7.2
19	713.3	4.12	720.6	+7.3
20	730.3	0.24	737.0	+6.8
21	765.8	3.35	778.4	+12.6
22	810.8	31.12	825.2	+14.4
23	833.7	10.18	841.2	+7.5
24	838.2	16.94	853.6	+15.4
25	879.7	18.17	900.3	+20.7
26	901.6	16.29	912.9	+11.3
27	920.3	0.26	945.0	+24.8
28	937.5	32.89	964.5	+27.0
29	944.4	13.03	969.6	+25.2
30	965.0	0.33	992.5	+27.6
31	976.4	0.69	1008.6	+32.2
32	1025.5	6.11	1033.5	+8.0
33	1039.4	14.29	1044.7	+5.3
34	1059.2	2.63	1064.9	+5.7
35	1120.5	18.09	1127.7	+7.2
36	1131.0	24.69	1142.6	+11.6
37	1198.8	2.14	1181.3	-17.5
38	1207.3	3.45	1200.2	-7.1
39	1235.2	8.51	1225.3	-9.8
40	1272.9	2.21	1281.1	+8.2
41	1300.5	1.60	1305.4	+4.9
42	1345.8	0.85	1349.3	+3.4
43	1383.7	7.96	1378.2	-5.5
44	1402.3	1.96	1406.1	+3.8
45	1411.1	1.13	1419.5	+8.5
46	1460.6	2.25	1467.2	+6.5
47	1482.6	15.56	1492.4	+9.8
48	1506.5	4.10	1521.8	+15.3
49	1549.7	18.78	1578.6	+28.9
50	1625.8	0.82	1660.9	+35.1
51	1644.4	15.86	1673.0	+28.6
52	1669.4	43.90	1715.1	+45.8
53	1707.6	5.25	1741.8	+34.1
54	2694.3	11.79	2738.8	+44.5
55	3159.5	10.32	3200.7	+41.2
56	3169.2	6.80	3213.9	+44.8
57	3179.2	2.53	3224.0	+44.8
58	3182.5	9.00	3226.2	+43.6
59	3193.2	4.11	3236.9	+43.7
60	3196.2	22.47	3239.6	+43.4
61	3210.4	22.59	3253.7	+43.2
62	3218.9	11.76	3263.4	+44.5
63	3247.1	16.10	3291.4	+44.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 13 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 17:09:06 → 2026-09-29 18:08:01, 3534 s, peak 4.58 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