dibenzothiophene+vinyl C14H10S

A2_356dcf6450 · SMILES C=Cc1cccc2sc3ccccc3c12 · InChIKey GYECRCFVTRJHMI-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

53 infrared-active bands (500–3500 cm⁻¹); the strongest at 756 cm⁻¹ (13.2 µm), 58 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 — 2026-09-22, ubuntu-32gb-hel1-10
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	64.6	0.05	83.3	+18.6
2	97.2	0.61	116.4	+19.1
3	116.7	0.42	127.2	+10.5
4	174.1	0.83	187.1	+13.0
5	225.9	0.31	239.1	+13.2
6	245.6	0.95	252.9	+7.3
7	267.2	0.77	280.3	+13.0
8	298.3	1.59	308.8	+10.5
9	350.3	0.72	353.6	+3.3
10	405.1	1.41	409.8	+4.8
11	430.2	0.60	436.4	+6.3
12	439.6	1.53	447.9	+8.3
13	487.4	1.32	498.9	+11.5
14	500.9	1.04	507.7	+6.8
15	507.8	0.66	522.7	+15.0
16	546.4	2.56	549.9	+3.5
17	576.3	0.07	588.9	+12.6
18	612.4	3.86	619.1	+6.7
19	672.5	2.67	681.3	+8.8
20	697.4	3.46	711.3	+13.8
21	718.0	4.08	727.2	+9.2
22	732.6	0.27	750.5	+17.9
23	755.7	57.68	768.0	+12.2
24	778.7	0.70	786.7	+8.0
25	785.0	2.15	798.9	+13.9
26	806.9	25.38	826.6	+19.7
27	871.1	0.55	891.3	+20.2
28	884.1	11.82	896.9	+12.8
29	907.2	0.78	931.0	+23.8
30	941.0	28.99	972.9	+31.9
31	944.2	5.32	975.1	+30.9
32	969.0	0.58	1000.7	+31.7
33	982.0	0.46	1013.0	+30.9
34	1015.6	0.37	1024.8	+9.2
35	1044.0	21.06	1060.9	+16.9
36	1056.3	3.46	1063.0	+6.7
37	1066.3	6.84	1081.5	+15.1
38	1089.8	7.19	1102.4	+12.6
39	1122.0	1.31	1128.8	+6.8
40	1165.5	5.97	1176.7	+11.2
41	1175.1	10.79	1189.4	+14.4
42	1196.4	4.29	1190.7	-5.8
43	1206.6	4.79	1207.8	+1.1
44	1255.5	6.24	1258.8	+3.3
45	1292.3	4.41	1297.8	+5.5
46	1324.6	0.64	1314.5	-10.1
47	1338.4	1.18	1324.8	-13.6
48	1354.5	6.32	1340.3	-14.1
49	1358.3	7.89	1348.3	-10.0
50	1443.5	11.31	1460.1	+16.7
51	1464.8	8.91	1469.9	+5.2
52	1489.1	21.79	1501.0	+11.9
53	1502.7	0.05	1519.5	+16.7
54	1517.0	8.69	1539.6	+22.6
55	1609.4	8.97	1643.4	+34.0
56	1617.4	3.28	1652.6	+35.2
57	1634.0	3.83	1671.6	+37.5
58	1649.0	2.72	1691.4	+42.5
59	1708.5	5.22	1742.0	+33.6
60	3160.1	9.17	3200.6	+40.5
61	3168.5	5.88	3213.9	+45.4
62	3188.2	0.50	3231.3	+43.0
63	3190.5	2.21	3233.8	+43.2
64	3199.6	12.04	3242.6	+43.0
65	3205.1	10.02	3248.3	+43.2
66	3210.8	29.28	3253.8	+42.9
67	3214.2	22.70	3258.3	+44.1
68	3242.2	6.49	3286.6	+44.4
69	3247.2	15.25	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| 3 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-10, 2026-09-22 12:01:40 → 2026-09-22 13:36:16, 5675 s, peak 5.87 GB, deck 97ed2d67c66b
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