carbazole+SH C12H9NS

A2_1fa81d01d6 · SMILES Sc1cccc2[nH]c3ccccc3c12 · InChIKey ASYBDZICCAUTTD-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1366 cm⁻¹ (7.3 µm), 80 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)

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	85.8	0.88	100.7	+14.9
2	112.2	2.66	126.4	+14.2
3	153.8	2.46	167.1	+13.3
4	201.4	2.99	216.0	+14.6
5	233.7	18.46	288.8	+55.1
6	287.3	15.12	304.9	+17.6
7	290.2	3.81	308.9	+18.7
8	309.0	0.11	319.0	+10.0
9	357.4	78.68	385.2	+27.8
10	379.1	0.52	392.3	+13.1
11	444.6	2.52	452.4	+7.8
12	461.9	0.71	469.2	+7.3
13	518.6	1.37	531.1	+12.6
14	545.9	3.04	551.3	+5.4
15	562.8	0.10	567.7	+4.9
16	584.3	1.24	599.1	+14.7
17	588.9	4.24	607.3	+18.4
18	659.4	4.50	664.1	+4.7
19	675.8	4.71	681.5	+5.8
20	738.7	32.76	753.8	+15.0
21	760.8	26.01	775.9	+15.2
22	776.0	26.74	791.8	+15.8
23	784.4	1.26	792.6	+8.3
24	799.5	15.56	818.3	+18.9
25	861.2	0.11	882.9	+21.7
26	874.0	0.50	887.6	+13.6
27	880.5	1.96	903.5	+23.0
28	931.3	4.62	960.1	+28.9
29	934.3	11.09	962.6	+28.3
30	954.9	0.55	981.4	+26.6
31	959.1	8.07	987.7	+28.6
32	971.5	0.07	1002.7	+31.1
33	1017.2	3.08	1025.3	+8.0
34	1055.2	3.92	1063.6	+8.3
35	1100.1	2.10	1109.0	+9.0
36	1144.1	4.31	1151.0	+6.9
37	1176.2	3.22	1176.2	-0.1
38	1187.7	12.36	1185.0	-2.7
39	1212.8	17.21	1219.2	+6.4
40	1247.5	1.12	1252.2	+4.7
41	1263.3	22.71	1272.3	+9.1
42	1315.4	21.45	1316.1	+0.7
43	1330.0	5.48	1340.5	+10.4
44	1365.8	79.52	1348.6	-17.2
45	1384.5	14.65	1359.0	-25.5
46	1433.6	18.34	1441.9	+8.3
47	1468.3	32.57	1484.2	+15.9
48	1502.1	36.20	1513.8	+11.8
49	1525.8	7.28	1547.9	+22.1
50	1542.7	26.63	1563.3	+20.6
51	1616.2	12.63	1652.1	+35.9
52	1629.8	0.81	1661.7	+31.9
53	1658.2	42.78	1694.9	+36.7
54	1674.9	10.70	1718.2	+43.3
55	2662.1	15.26	2711.5	+49.5
56	3184.1	1.20	3227.4	+43.3
57	3189.0	3.00	3232.4	+43.3
58	3194.8	18.12	3238.0	+43.3
59	3202.4	16.32	3245.7	+43.3
60	3207.8	30.32	3250.8	+43.0
61	3214.7	17.19	3257.7	+43.0
62	3233.5	9.18	3278.3	+44.7
63	3663.9	52.40	3711.4	+47.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 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 17:15:25 → 2026-09-21 18:28:14, 4368 s, peak 5.29 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