dibenzothiophene+COOH C13H8O2S

A2_18b62c6a42 · SMILES O=C(O)c1cccc2sc3ccccc3c12 · InChIKey CLDJTTWVDVIKKN-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

36 infrared-active bands (500–3500 cm⁻¹); the strongest at 1816 cm⁻¹ (5.5 µm), 355 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 — 2026-09-21, ubuntu-32gb-hel1-11
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)

66 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	51.9	1.65	77.5	+25.6
2	62.3	0.22	91.3	+29.0
3	106.6	0.83	121.5	+15.0
4	166.8	1.96	180.5	+13.6
5	184.5	0.33	193.9	+9.4
6	225.4	0.35	237.6	+12.2
7	235.2	1.27	244.5	+9.3
8	284.3	0.50	294.9	+10.5
9	344.2	5.37	349.5	+5.4
10	382.0	0.27	390.0	+8.1
11	427.9	0.94	434.6	+6.8
12	430.6	0.32	438.1	+7.4
13	442.4	3.21	453.3	+10.9
14	497.1	2.67	508.9	+11.8
15	501.8	0.83	511.3	+9.5
16	510.8	1.68	525.1	+14.3
17	572.4	1.62	584.6	+12.3
18	587.5	8.00	599.1	+11.6
19	635.2	11.09	642.7	+7.4
20	637.9	81.26	674.1	+36.2
21	685.1	36.22	695.5	+10.4
22	720.0	5.06	729.9	+9.9
23	720.7	1.85	742.1	+21.3
24	745.7	15.29	761.6	+15.9
25	771.4	98.21	785.6	+14.2
26	779.4	6.69	791.7	+12.2
27	783.6	4.18	798.2	+14.7
28	820.5	7.60	843.7	+23.3
29	867.8	1.15	881.6	+13.8
30	867.9	7.08	889.2	+21.3
31	927.8	0.29	951.4	+23.7
32	946.1	1.02	977.1	+31.0
33	979.3	0.81	1010.6	+31.3
34	983.3	0.79	1014.1	+30.8
35	1015.1	1.41	1023.6	+8.5
36	1064.0	10.87	1076.1	+12.1
37	1090.1	17.41	1104.8	+14.7
38	1107.5	53.27	1120.9	+13.3
39	1142.2	34.19	1157.0	+14.8
40	1166.3	19.75	1179.6	+13.3
41	1177.9	58.76	1193.1	+15.2
42	1197.5	6.47	1195.4	-2.1
43	1209.7	92.77	1223.1	+13.4
44	1237.9	34.13	1257.5	+19.6
45	1279.2	22.59	1281.0	+1.8
46	1325.4	1.43	1317.1	-8.2
47	1350.5	21.01	1324.1	-26.4
48	1358.7	7.44	1342.7	-15.9
49	1384.8	77.85	1407.1	+22.3
50	1446.5	11.66	1460.7	+14.2
51	1488.2	18.14	1502.9	+14.8
52	1501.7	8.88	1519.6	+17.9
53	1514.2	3.15	1536.8	+22.7
54	1606.5	2.17	1643.2	+36.6
55	1617.0	0.93	1653.1	+36.0
56	1635.2	16.15	1672.8	+37.7
57	1650.7	7.62	1692.7	+42.0
58	1815.8	354.88	1851.3	+35.5
59	3189.5	1.15	3232.3	+42.8
60	3197.7	1.53	3240.1	+42.5
61	3200.7	13.65	3243.5	+42.9
62	3212.0	34.74	3254.9	+42.8
63	3212.7	6.19	3255.1	+42.4
64	3229.9	5.39	3272.6	+42.8
65	3272.2	3.72	3317.7	+45.4
66	3677.4	69.88	3717.6	+40.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-11, 2026-09-21 03:26:29 → 2026-09-21 05:03:30, 5820 s, peak 6.01 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