dibenzothiophene+SH C12H8S2

A2_3c982d4d3f · SMILES Sc1cccc2sc3ccccc3c12 · InChIKey AEFFQTIQIAMISG-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 786 cm⁻¹ (12.7 µm), 42 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-hel1-11
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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	65.7	0.94	81.5	+15.8
2	107.9	0.45	124.1	+16.2
3	175.6	2.82	187.3	+11.6
4	192.5	1.07	205.6	+13.1
5	224.5	0.20	239.2	+14.7
6	248.9	17.59	275.2	+26.3
7	269.0	1.57	298.1	+29.1
8	294.9	0.52	330.6	+35.6
9	371.6	1.32	378.5	+7.0
10	429.9	0.94	436.7	+6.9
11	437.5	1.51	448.2	+10.7
12	445.3	0.59	453.5	+8.2
13	496.5	0.47	506.7	+10.2
14	498.9	0.71	510.6	+11.7
15	520.5	1.16	536.0	+15.5
16	539.1	0.29	549.0	+9.9
17	577.2	0.23	590.0	+12.8
18	650.0	3.82	656.9	+6.9
19	718.3	4.50	727.6	+9.3
20	719.6	1.94	741.9	+22.3
21	750.9	38.26	763.3	+12.5
22	777.0	1.85	785.3	+8.3
23	783.7	5.68	797.3	+13.6
24	786.1	42.29	804.3	+18.2
25	813.2	16.09	829.3	+16.1
26	872.5	0.04	894.8	+22.3
27	900.4	1.41	929.6	+29.2
28	935.4	8.93	964.4	+29.0
29	947.5	0.33	976.7	+29.2
30	972.2	0.60	1003.1	+30.9
31	985.6	0.17	1014.1	+28.5
32	1013.9	2.05	1022.9	+9.0
33	1063.2	11.75	1077.1	+13.9
34	1088.6	6.93	1103.8	+15.2
35	1110.4	3.86	1124.2	+13.8
36	1126.8	3.13	1148.2	+21.4
37	1164.4	6.62	1178.7	+14.3
38	1187.8	5.64	1192.7	+4.9
39	1196.6	6.01	1195.8	-0.8
40	1223.9	20.41	1236.1	+12.2
41	1278.0	0.80	1272.6	-5.5
42	1323.4	0.55	1315.3	-8.1
43	1346.4	11.58	1322.9	-23.4
44	1358.2	8.98	1343.2	-15.0
45	1441.6	23.47	1456.5	+14.9
46	1475.6	32.35	1492.1	+16.5
47	1498.3	5.98	1515.1	+16.8
48	1510.1	9.75	1533.8	+23.8
49	1600.7	6.71	1637.3	+36.6
50	1615.5	0.45	1650.0	+34.5
51	1631.7	5.62	1669.6	+37.9
52	1649.1	3.56	1691.7	+42.6
53	2654.4	15.03	2703.6	+49.1
54	3189.1	0.68	3232.1	+43.0
55	3195.3	1.77	3237.8	+42.6
56	3200.4	13.07	3243.3	+43.0
57	3208.9	9.69	3252.0	+43.1
58	3211.8	25.77	3254.9	+43.1
59	3218.4	15.46	3261.6	+43.2
60	3256.2	4.10	3303.7	+47.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 8 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-hel1-11, 2026-09-22 19:30:22 → 2026-09-22 20:39:44, 4162 s, peak 4.95 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