dibenzothiophene+CHO C13H8OS

A2_0805297aa2 · SMILES O=Cc1ccc2c(c1)sc1ccccc12 · InChIKey FFBCUIZXWJMUDW-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

32 infrared-active bands (500–3500 cm⁻¹); the strongest at 1796 cm⁻¹ (5.6 µm), 357 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 — 2026-09-20, ubuntu-32gb-hel1-9
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	60.1	0.56	71.3	+11.1
2	122.0	5.99	142.9	+20.9
3	136.8	1.51	148.7	+11.9
4	139.6	2.38	154.0	+14.4
5	221.4	0.00	236.6	+15.2
6	245.3	4.37	259.2	+13.9
7	256.2	9.20	263.6	+7.4
8	315.4	1.03	318.4	+3.1
9	328.1	1.20	339.3	+11.2
10	421.0	0.64	427.0	+6.1
11	435.4	3.92	443.3	+7.8
12	445.6	1.00	451.8	+6.2
13	495.2	0.72	501.0	+5.8
14	504.6	5.50	509.0	+4.5
15	522.2	0.01	538.5	+16.3
16	544.3	1.44	549.6	+5.3
17	586.4	1.02	596.7	+10.3
18	655.0	0.69	659.6	+4.6
19	714.0	20.32	722.0	+8.0
20	718.8	1.25	739.4	+20.5
21	740.1	13.63	748.9	+8.8
22	746.3	23.97	759.5	+13.2
23	762.6	31.48	771.5	+8.9
24	779.8	33.31	793.1	+13.3
25	848.0	21.99	860.6	+12.5
26	870.8	0.19	887.5	+16.7
27	890.8	18.19	905.2	+14.5
28	891.6	7.42	912.4	+20.8
29	943.1	0.62	970.1	+27.0
30	976.9	0.20	1000.9	+23.9
31	984.2	0.10	1015.2	+31.0
32	1016.8	0.01	1025.3	+8.5
33	1029.7	0.21	1053.4	+23.8
34	1055.5	5.76	1066.2	+10.7
35	1081.3	8.36	1090.7	+9.4
36	1092.7	4.06	1109.7	+17.0
37	1158.9	2.08	1163.2	+4.3
38	1166.9	6.51	1172.3	+5.4
39	1196.9	6.21	1194.6	-2.4
40	1223.6	161.47	1238.1	+14.5
41	1270.2	37.43	1276.4	+6.1
42	1304.9	16.25	1306.2	+1.3
43	1345.3	1.63	1322.1	-23.2
44	1359.7	23.91	1339.8	-19.9
45	1370.6	1.27	1363.2	-7.4
46	1425.2	32.39	1433.9	+8.7
47	1457.4	15.52	1469.4	+12.0
48	1487.4	10.21	1502.6	+15.3
49	1501.7	0.89	1515.6	+13.9
50	1525.5	1.19	1549.6	+24.1
51	1601.3	50.82	1635.2	+33.9
52	1618.6	1.02	1652.9	+34.3
53	1649.6	20.42	1687.3	+37.7
54	1652.4	42.34	1700.1	+47.7
55	1795.9	357.27	1830.7	+34.9
56	2907.0	157.81	2958.2	+51.2
57	3187.8	7.29	3231.4	+43.6
58	3188.9	0.31	3231.8	+42.9
59	3195.1	3.19	3238.6	+43.4
60	3198.4	4.36	3240.7	+42.3
61	3207.0	19.70	3249.6	+42.6
62	3215.6	26.16	3258.1	+42.5
63	3225.4	2.74	3268.0	+42.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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-hel1-9, 2026-09-20 08:53:03 → 2026-09-20 10:08:01, 4498 s, peak 5.14 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