dibenzothiophene+NH2 C12H9NS

A2_0e7288334d · SMILES Nc1ccc2c(c1)sc1ccccc12 · InChIKey HSIYJKUTMUOWPE-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 632 cm⁻¹ (15.8 µm), 236 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	78.0	2.16	89.7	+11.6
2	133.7	0.32	145.9	+12.2
3	182.8	1.41	188.6	+5.7
4	203.9	2.09	214.4	+10.5
5	221.9	0.52	236.2	+14.3
6	294.9	21.71	325.1	+30.2
7	330.9	0.26	336.6	+5.7
8	342.7	3.55	354.6	+11.8
9	392.6	2.57	397.9	+5.3
10	431.6	0.05	437.9	+6.3
11	434.4	3.93	443.2	+8.8
12	443.4	8.21	452.9	+9.5
13	499.5	0.28	505.0	+5.5
14	534.4	21.76	540.2	+5.9
15	535.4	0.54	551.6	+16.2
16	574.9	174.66	582.9	+8.0
17	593.2	71.70	606.8	+13.5
18	632.5	236.24	648.6	+16.1
19	695.6	19.28	703.2	+7.5
20	713.5	4.13	731.3	+17.8
21	724.3	1.47	733.6	+9.3
22	741.1	12.32	757.2	+16.1
23	756.7	0.19	764.8	+8.2
24	770.1	49.07	785.0	+14.9
25	817.9	16.88	840.3	+22.3
26	840.4	35.83	859.9	+19.5
27	865.6	0.02	887.3	+21.7
28	910.9	15.32	924.6	+13.6
29	931.7	0.57	963.8	+32.1
30	934.0	0.35	965.0	+31.0
31	974.0	0.03	1006.6	+32.7
32	1012.4	2.21	1021.1	+8.8
33	1055.2	12.42	1065.1	+9.9
34	1077.8	6.40	1088.3	+10.4
35	1092.0	16.27	1107.3	+15.2
36	1118.4	0.92	1131.3	+12.9
37	1158.1	2.77	1166.0	+7.9
38	1177.2	3.59	1176.5	-0.8
39	1194.5	1.80	1188.1	-6.4
40	1255.9	23.27	1257.2	+1.3
41	1296.8	21.15	1298.5	+1.8
42	1330.1	62.65	1320.9	-9.2
43	1350.3	3.46	1338.5	-11.8
44	1363.6	3.18	1347.9	-15.7
45	1373.1	12.95	1369.1	-4.0
46	1466.8	14.53	1478.6	+11.8
47	1494.5	7.39	1509.1	+14.6
48	1507.9	56.39	1522.5	+14.6
49	1536.0	28.69	1562.0	+26.1
50	1614.5	11.24	1646.2	+31.7
51	1620.2	2.33	1654.6	+34.4
52	1649.5	1.21	1689.5	+40.0
53	1665.1	156.46	1701.5	+36.3
54	1694.9	147.32	1718.9	+24.0
55	3178.1	15.93	3222.2	+44.1
56	3182.6	0.22	3226.1	+43.4
57	3186.7	16.01	3230.8	+44.1
58	3191.0	1.50	3234.6	+43.6
59	3197.3	14.05	3241.3	+44.0
60	3201.3	32.09	3244.5	+43.2
61	3211.8	30.60	3254.8	+43.1
62	3551.0	22.19	3598.9	+48.0
63	3649.6	9.08	3699.2	+49.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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 17:16:21 → 2026-09-20 18:21:15, 3893 s, peak 4.96 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