fluoranthene C16H10

A_428228e5a5 · SMILES c1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey GVEPBJHOBDJJJI-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

36 infrared-active bands (500–3500 cm⁻¹); the strongest at 3203 cm⁻¹ (3.1 µm), 86 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 — 2026-09-18, ubuntu-32gb-hel1-2
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)

72 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	105.4	1.63	116.0	+10.7
2	124.1	0.00	133.8	+9.7
3	171.5	1.85	184.4	+12.9
4	207.0	0.09	212.1	+5.1
5	258.8	0.00	264.6	+5.8
6	303.7	0.29	308.7	+5.0
7	356.8	0.14	360.4	+3.6
8	443.4	0.20	448.1	+4.6
9	443.6	0.25	454.5	+10.9
10	471.8	0.02	480.2	+8.4
11	478.2	0.65	481.1	+2.9
12	499.2	1.80	504.2	+5.0
13	570.9	1.47	572.9	+2.0
14	573.4	1.23	576.5	+3.1
15	575.3	0.20	588.1	+12.8
16	626.0	0.02	629.8	+3.8
17	637.4	9.48	643.2	+5.8
18	654.6	0.01	668.4	+13.8
19	685.5	1.43	689.1	+3.6
20	756.2	0.00	763.6	+7.4
21	762.0	22.01	774.6	+12.6
22	778.6	1.99	784.2	+5.7
23	794.7	78.09	806.1	+11.4
24	803.2	0.03	814.4	+11.2
25	816.6	0.74	820.5	+3.9
26	847.6	17.75	861.8	+14.1
27	886.7	0.01	907.2	+20.5
28	911.9	0.45	921.9	+10.0
29	913.5	0.00	941.9	+28.4
30	920.5	0.01	948.0	+27.6
31	936.8	1.04	968.4	+31.5
32	965.7	0.00	993.9	+28.2
33	976.7	1.04	995.6	+18.8
34	977.3	0.01	1005.7	+28.4
35	987.0	0.27	1010.0	+23.1
36	1047.1	0.54	1050.8	+3.7
37	1052.3	2.09	1060.4	+8.1
38	1070.5	3.95	1080.2	+9.8
39	1112.0	0.25	1117.3	+5.3
40	1130.3	2.81	1139.5	+9.3
41	1170.4	7.42	1160.9	-9.5
42	1192.7	0.32	1183.7	-9.0
43	1195.5	0.59	1189.9	-5.6
44	1218.4	3.10	1216.1	-2.4
45	1244.3	1.06	1238.2	-6.1
46	1260.8	1.52	1271.0	+10.1
47	1303.9	0.45	1302.0	-1.9
48	1327.9	0.39	1331.3	+3.4
49	1355.8	0.14	1348.2	-7.6
50	1411.9	0.38	1403.3	-8.6
51	1416.8	0.11	1423.8	+7.0
52	1458.5	1.27	1464.5	+6.0
53	1469.9	17.94	1476.0	+6.0
54	1487.1	12.54	1501.5	+14.3
55	1502.4	57.08	1515.9	+13.5
56	1521.9	0.67	1542.2	+20.3
57	1538.9	6.19	1569.7	+30.7
58	1632.1	0.00	1662.1	+30.1
59	1653.8	1.45	1684.3	+30.5
60	1659.4	0.05	1695.0	+35.7
61	1662.8	1.08	1708.3	+45.6
62	1675.3	0.07	1719.0	+43.8
63	3178.7	2.72	3221.9	+43.2
64	3179.3	0.42	3222.7	+43.4
65	3179.9	0.28	3223.1	+43.2
66	3184.9	2.97	3228.5	+43.5
67	3189.5	1.28	3232.9	+43.4
68	3190.4	27.91	3233.1	+42.7
69	3195.3	25.48	3238.5	+43.2
70	3202.9	44.56	3245.1	+42.2
71	3203.7	41.23	3246.1	+42.4
72	3207.5	35.37	3251.2	+43.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-18 09:14:39 → 2026-09-18 10:48:15, 5615 s, peak 6.19 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