dibenzothiophene+CH3 C13H10S

A2_099cb8d5d4 · SMILES Cc1ccc2sc3ccccc3c2c1 · InChIKey VHUXLBLPAMBOJS-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 3042 cm⁻¹ (3.3 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 — 2026-09-20, 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	49.2	0.20	73.4	+24.2
2	94.1	0.72	111.0	+16.9
3	111.8	0.22	121.7	+9.9
4	174.4	0.67	179.8	+5.5
5	185.1	0.49	195.7	+10.6
6	265.1	0.01	274.8	+9.7
7	313.5	0.26	326.9	+13.4
8	329.6	0.72	333.8	+4.2
9	385.8	2.57	389.3	+3.5
10	419.6	1.20	425.4	+5.8
11	432.9	3.43	445.6	+12.7
12	442.6	0.05	455.6	+13.0
13	494.5	0.62	500.4	+5.8
14	506.4	0.19	511.2	+4.8
15	517.8	3.53	532.3	+14.5
16	596.7	3.58	608.5	+11.8
17	636.8	2.47	642.2	+5.4
18	655.5	5.47	663.9	+8.4
19	717.1	2.66	726.0	+8.9
20	719.1	0.08	741.3	+22.3
21	744.7	20.09	753.1	+8.4
22	745.5	3.04	761.1	+15.6
23	778.4	30.25	793.6	+15.2
24	818.0	20.64	833.8	+15.8
25	867.9	0.02	895.4	+27.6
26	886.8	0.18	898.2	+11.4
27	892.4	3.15	910.8	+18.4
28	937.3	0.77	973.7	+36.4
29	951.5	0.10	980.9	+29.4
30	978.2	0.03	1009.4	+31.2
31	1017.0	0.59	1021.5	+4.6
32	1046.8	17.29	1053.0	+6.2
33	1054.6	9.70	1067.8	+13.2
34	1075.8	3.94	1082.0	+6.2
35	1083.4	10.09	1094.6	+11.3
36	1102.0	7.51	1118.7	+16.6
37	1160.0	1.85	1170.0	+10.0
38	1184.3	4.61	1187.5	+3.2
39	1194.1	2.87	1192.4	-1.6
40	1214.4	4.82	1227.5	+13.1
41	1266.5	12.55	1272.4	+5.9
42	1304.4	0.22	1302.7	-1.7
43	1337.4	5.19	1314.3	-23.2
44	1359.8	2.53	1329.5	-30.3
45	1363.6	5.39	1362.5	-1.1
46	1444.2	0.74	1453.0	+8.8
47	1458.8	4.08	1474.3	+15.6
48	1479.6	21.22	1493.8	+14.2
49	1511.5	9.97	1519.9	+8.4
50	1514.9	5.41	1525.9	+11.0
51	1518.0	27.43	1535.7	+17.7
52	1530.3	6.71	1547.2	+16.9
53	1608.4	1.36	1642.2	+33.7
54	1619.8	0.86	1654.7	+34.9
55	1650.3	2.53	1689.3	+39.0
56	1662.2	1.21	1707.3	+45.0
57	3042.2	41.86	3077.7	+35.5
58	3093.0	20.96	3143.6	+50.6
59	3124.9	15.26	3172.2	+47.3
60	3179.9	11.43	3223.6	+43.7
61	3181.2	8.11	3225.7	+44.5
62	3185.1	2.33	3228.1	+43.1
63	3193.1	4.83	3236.4	+43.3
64	3203.1	30.22	3246.3	+43.3
65	3204.1	13.77	3246.8	+42.7
66	3213.1	26.89	3255.6	+42.4

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-20 03:55:22 → 2026-09-20 05:18:52, 5009 s, peak 5.4 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