fluoranthene+SH C16H10S

A2_043da5bed2 · SMILES Sc1cccc2c1-c1cccc3cccc-2c13 · InChIKey AIJXXNFEXGIDND-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

53 infrared-active bands (500–3500 cm⁻¹); the strongest at 794 cm⁻¹ (12.6 µm), 66 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

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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)

75 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	65.9	0.28	80.4	+14.5
2	105.4	1.20	118.0	+12.6
3	150.5	2.03	161.0	+10.5
4	169.2	4.41	184.0	+14.8
5	195.5	0.14	204.7	+9.1
6	226.0	10.96	266.8	+40.8
7	264.2	0.56	268.4	+4.3
8	267.4	0.91	318.6	+51.2
9	313.3	0.52	320.7	+7.4
10	355.9	0.25	363.0	+7.1
11	400.9	0.63	409.8	+8.8
12	442.8	0.21	454.4	+11.6
13	471.7	0.01	479.4	+7.7
14	495.3	2.10	502.3	+6.9
15	502.6	1.34	511.2	+8.6
16	515.5	0.83	526.0	+10.6
17	575.3	2.72	579.5	+4.3
18	579.0	0.90	591.2	+12.1
19	594.9	0.37	599.1	+4.3
20	635.9	0.68	640.4	+4.5
21	643.7	4.77	650.3	+6.5
22	654.6	0.13	667.4	+12.8
23	754.0	2.48	762.9	+8.9
24	760.3	3.20	769.1	+8.8
25	779.0	9.26	789.2	+10.2
26	784.2	7.78	793.9	+9.7
27	794.1	65.76	806.3	+12.2
28	814.5	12.33	821.3	+6.8
29	816.3	2.90	831.2	+14.9
30	849.2	18.00	863.4	+14.2
31	906.7	0.83	928.9	+22.2
32	916.8	0.01	943.0	+26.2
33	926.4	1.98	946.6	+20.2
34	932.3	5.89	951.1	+18.8
35	941.7	0.89	962.7	+21.0
36	967.3	0.13	999.5	+32.1
37	969.3	0.46	1003.1	+33.8
38	980.3	0.91	1003.5	+23.2
39	992.5	2.42	1010.3	+17.7
40	1052.8	1.38	1056.3	+3.5
41	1074.5	7.89	1084.6	+10.0
42	1092.4	1.14	1101.4	+9.0
43	1140.3	8.89	1148.0	+7.7
44	1144.8	16.51	1158.3	+13.6
45	1179.6	0.66	1165.9	-13.7
46	1195.6	0.73	1191.9	-3.7
47	1218.4	2.10	1214.0	-4.5
48	1235.3	2.96	1236.9	+1.6
49	1258.8	5.81	1261.8	+3.0
50	1277.4	0.46	1280.7	+3.3
51	1308.1	1.68	1305.2	-2.9
52	1352.9	0.15	1350.7	-2.2
53	1409.2	0.14	1403.1	-6.1
54	1412.0	2.39	1420.3	+8.3
55	1431.4	11.13	1442.9	+11.5
56	1468.7	31.42	1474.4	+5.7
57	1483.5	29.20	1495.0	+11.5
58	1486.2	38.98	1503.2	+17.0
59	1518.5	2.40	1542.4	+23.9
60	1540.2	4.26	1569.2	+29.0
61	1612.0	9.51	1652.7	+40.7
62	1644.3	4.82	1677.5	+33.2
63	1649.2	1.46	1690.1	+40.9
64	1658.2	0.34	1692.4	+34.3
65	1673.3	0.27	1715.7	+42.4
66	2663.6	13.66	2712.8	+49.2
67	3181.8	0.15	3224.3	+42.6
68	3182.6	3.50	3226.1	+43.6
69	3187.6	3.47	3230.0	+42.4
70	3191.2	11.27	3234.0	+42.9
71	3200.6	1.72	3243.9	+43.3
72	3201.1	44.75	3244.4	+43.3
73	3204.5	35.40	3247.5	+43.1
74	3213.1	23.50	3256.2	+43.2
75	3230.4	9.42	3275.2	+44.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 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-hel1-9, 2026-09-20 02:15:06 → 2026-09-20 04:23:13, 7686 s, peak 7.08 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