dibenzothiophene+CHO C13H8OS

A2_336097f54c · SMILES O=Cc1cccc2c1sc1ccccc12 · InChIKey XESZAOMRYLSHOM-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1793 cm⁻¹ (5.6 µm), 308 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

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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	63.1	0.53	78.3	+15.2
2	115.8	0.49	123.5	+7.8
3	144.9	1.59	152.8	+7.9
4	147.1	7.97	165.3	+18.2
5	191.9	0.60	203.6	+11.7
6	247.3	3.38	255.9	+8.5
7	252.8	4.22	260.2	+7.4
8	290.1	1.29	295.5	+5.4
9	349.1	5.84	353.9	+4.8
10	420.3	2.17	425.6	+5.3
11	435.8	1.82	443.1	+7.3
12	436.7	4.96	443.9	+7.2
13	494.0	0.13	506.6	+12.6
14	500.7	0.17	508.3	+7.6
15	509.8	1.62	525.6	+15.8
16	561.9	11.00	568.0	+6.1
17	586.6	1.11	597.0	+10.4
18	643.1	5.39	649.0	+5.9
19	712.9	7.63	722.2	+9.3
20	721.1	1.05	743.2	+22.2
21	737.6	15.48	746.3	+8.8
22	741.6	4.78	756.3	+14.8
23	771.0	66.83	782.4	+11.4
24	776.7	10.28	785.4	+8.7
25	817.5	13.60	828.9	+11.4
26	870.1	0.03	890.3	+20.2
27	896.2	17.87	907.9	+11.7
28	937.5	0.13	964.6	+27.1
29	940.5	0.62	970.0	+29.5
30	981.4	0.29	1009.8	+28.4
31	984.2	0.16	1014.4	+30.1
32	1023.2	0.00	1038.1	+14.9
33	1054.3	18.89	1066.2	+11.9
34	1059.2	8.48	1072.9	+13.7
35	1070.3	7.79	1083.1	+12.9
36	1111.5	27.17	1125.1	+13.6
37	1131.4	3.27	1145.5	+14.1
38	1163.3	1.05	1173.6	+10.3
39	1196.5	1.91	1193.9	-2.5
40	1204.6	1.51	1202.9	-1.8
41	1265.3	44.17	1277.0	+11.7
42	1285.1	32.18	1292.1	+7.0
43	1348.2	4.10	1321.4	-26.8
44	1361.1	4.72	1330.8	-30.3
45	1363.8	20.33	1370.3	+6.5
46	1420.2	47.22	1433.0	+12.8
47	1461.9	14.78	1469.1	+7.2
48	1493.3	7.84	1505.9	+12.6
49	1501.4	13.72	1518.4	+17.0
50	1522.0	14.26	1546.7	+24.7
51	1614.9	12.97	1651.2	+36.4
52	1623.1	4.82	1659.3	+36.2
53	1636.1	9.55	1673.5	+37.3
54	1652.8	8.60	1697.0	+44.2
55	1793.0	308.16	1827.4	+34.4
56	2922.2	80.73	2974.1	+52.0
57	3187.5	1.79	3230.6	+43.2
58	3192.3	3.71	3235.2	+42.9
59	3195.7	1.92	3238.4	+42.7
60	3206.4	10.49	3249.1	+42.7
61	3208.6	22.19	3250.9	+42.3
62	3215.6	25.30	3258.2	+42.6
63	3223.8	6.37	3266.3	+42.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-10, 2026-09-22 07:37:23 → 2026-09-22 08:49:26, 4323 s, peak 5.17 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