dibenzothiophene+NH2 C12H9NS

A2_156fe03a44 · SMILES Nc1cccc2c1sc1ccccc12 · InChIKey JIGOHKABACJGLE-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 662 cm⁻¹ (15.1 µm), 186 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-hel1-10
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	86.3	2.39	98.1	+11.7
2	116.0	0.44	133.3	+17.3
3	184.2	0.05	190.2	+6.0
4	200.8	1.44	213.3	+12.5
5	258.0	4.85	271.1	+13.0
6	266.9	10.62	287.9	+21.0
7	291.9	8.72	304.9	+13.0
8	313.1	8.71	334.3	+21.1
9	416.2	1.68	422.5	+6.3
10	434.5	1.86	447.4	+12.9
11	448.4	0.54	453.6	+5.2
12	493.5	0.44	501.1	+7.6
13	501.2	1.20	518.7	+17.6
14	521.2	4.31	527.9	+6.7
15	534.2	7.91	548.8	+14.6
16	588.6	6.14	595.3	+6.7
17	601.8	69.28	615.9	+14.2
18	662.1	186.20	674.3	+12.2
19	672.3	61.08	685.3	+13.0
20	714.0	5.07	723.5	+9.5
21	721.2	4.84	740.6	+19.5
22	737.5	1.34	756.9	+19.5
23	764.3	93.73	777.9	+13.6
24	771.7	11.32	781.3	+9.6
25	800.2	17.54	821.1	+20.9
26	862.0	2.82	891.4	+29.3
27	868.4	0.05	894.0	+25.6
28	924.0	2.62	932.5	+8.5
29	937.3	0.66	972.1	+34.8
30	948.0	0.25	984.1	+36.2
31	978.1	0.03	1011.4	+33.3
32	1052.4	18.62	1066.0	+13.6
33	1056.0	1.93	1067.7	+11.6
34	1074.4	10.83	1085.9	+11.6
35	1102.3	8.68	1120.1	+17.8
36	1127.3	1.84	1137.9	+10.6
37	1157.7	0.74	1164.6	+6.9
38	1176.9	5.16	1178.4	+1.4
39	1195.9	0.56	1192.6	-3.3
40	1216.0	1.06	1218.8	+2.7
41	1289.0	7.53	1292.4	+3.4
42	1326.6	23.48	1321.8	-4.8
43	1358.3	12.43	1335.1	-23.2
44	1365.2	19.72	1347.6	-17.6
45	1378.7	8.22	1383.5	+4.8
46	1461.4	20.75	1475.6	+14.2
47	1495.7	38.18	1506.5	+10.8
48	1507.9	0.27	1527.9	+20.0
49	1533.9	25.45	1555.8	+21.9
50	1618.7	2.61	1652.1	+33.5
51	1635.0	54.30	1668.3	+33.3
52	1643.9	9.80	1680.2	+36.2
53	1652.4	5.83	1697.3	+45.0
54	1698.4	118.51	1718.0	+19.7
55	3175.4	12.17	3219.7	+44.3
56	3185.1	1.16	3228.4	+43.3
57	3192.5	18.43	3236.1	+43.6
58	3194.4	1.28	3237.5	+43.1
59	3203.4	17.69	3246.6	+43.2
60	3209.3	31.19	3252.0	+42.8
61	3213.1	25.07	3255.6	+42.5
62	3533.0	9.90	3582.4	+49.3
63	3632.0	9.54	3682.2	+50.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-10, 2026-09-20 13:32:23 → 2026-09-20 14:35:27, 3784 s, peak 4.93 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