naphthalene+vinyl+SH C12H10S

B_2396e12b85 · SMILES C=Cc1cc(S)cc2ccccc12 · InChIKey JMCPWAHXUSMLIE-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

50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1639 cm⁻¹ (6.1 µm), 62 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 — 2026-09-28, ubuntu-32gb-hel1-18
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	82.9	0.45	106.5	+23.6
2	99.0	0.10	119.0	+20.1
3	130.2	0.13	141.2	+11.0
4	144.3	21.49	194.1	+49.8
5	182.2	0.75	208.9	+26.8
6	198.2	0.58	249.3	+51.1
7	243.5	0.23	259.0	+15.5
8	288.3	0.63	299.8	+11.5
9	351.3	1.46	356.4	+5.1
10	364.4	1.43	370.2	+5.8
11	429.3	2.07	439.6	+10.2
12	464.6	2.94	471.8	+7.3
13	512.0	2.75	519.0	+7.0
14	520.1	1.75	526.0	+5.9
15	525.1	0.32	538.0	+12.9
16	594.4	1.50	601.9	+7.5
17	619.4	4.96	626.5	+7.1
18	637.6	2.91	652.0	+14.4
19	712.0	11.01	721.7	+9.7
20	759.0	4.66	767.0	+8.0
21	761.9	19.34	773.9	+12.0
22	801.7	6.12	815.7	+13.9
23	854.3	21.09	874.1	+19.8
24	864.8	11.45	874.4	+9.6
25	887.3	12.45	908.3	+21.0
26	895.3	20.77	909.2	+13.8
27	904.3	10.71	924.5	+20.2
28	941.0	28.19	972.5	+31.5
29	948.9	6.96	976.0	+27.1
30	954.0	2.25	987.4	+33.4
31	987.8	0.08	1019.0	+31.2
32	1028.0	5.45	1038.2	+10.3
33	1037.5	14.05	1053.4	+15.8
34	1066.1	1.16	1076.8	+10.7
35	1086.3	7.19	1096.2	+9.9
36	1140.9	11.55	1146.1	+5.2
37	1186.5	13.34	1176.0	-10.6
38	1196.7	4.26	1195.4	-1.3
39	1244.8	5.88	1230.5	-14.3
40	1271.5	2.45	1276.9	+5.4
41	1299.9	4.78	1308.2	+8.3
42	1345.2	1.21	1353.7	+8.5
43	1383.5	5.87	1381.3	-2.2
44	1408.9	0.89	1413.6	+4.7
45	1425.7	11.06	1429.5	+3.8
46	1456.5	7.88	1470.3	+13.8
47	1476.9	5.85	1485.5	+8.6
48	1496.6	1.66	1512.8	+16.2
49	1556.8	6.88	1584.1	+27.3
50	1623.6	0.95	1657.8	+34.2
51	1639.1	61.67	1672.4	+33.3
52	1675.0	9.78	1717.8	+42.8
53	1707.8	4.90	1740.8	+33.0
54	2694.4	12.17	2739.0	+44.6
55	3161.5	9.31	3202.0	+40.4
56	3170.2	6.35	3215.6	+45.4
57	3178.3	0.86	3222.3	+44.1
58	3183.6	9.43	3228.3	+44.7
59	3190.8	12.28	3234.2	+43.4
60	3201.2	3.34	3245.5	+44.3
61	3204.6	34.15	3247.6	+43.0
62	3218.3	21.01	3262.4	+44.1
63	3247.8	15.96	3292.1	+44.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-28 19:20:55 → 2026-09-28 20:17:34, 3398 s, peak 4.51 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