fluoranthene+CN C17H9N

A2_2931e48c62 · SMILES N#Cc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey ZAHNNNRKQSISSL-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

52 infrared-active bands (500–3500 cm⁻¹); the strongest at 2340 cm⁻¹ (4.3 µm), 55 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-hel1-12
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)

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	60.9	1.25	73.3	+12.4
2	114.4	4.59	130.6	+16.2
3	120.6	1.19	135.6	+15.0
4	141.5	4.63	156.5	+15.0
5	173.8	0.70	189.0	+15.2
6	206.1	0.44	214.0	+7.9
7	268.3	0.43	278.5	+10.1
8	312.0	1.33	322.5	+10.5
9	332.0	0.05	336.3	+4.3
10	405.3	2.68	415.9	+10.6
11	427.7	0.37	442.1	+14.4
12	442.5	0.42	449.6	+7.1
13	468.5	0.19	477.0	+8.5
14	471.4	0.44	479.9	+8.6
15	530.2	3.73	540.6	+10.4
16	535.4	0.81	544.7	+9.3
17	563.9	1.09	571.3	+7.4
18	584.1	2.58	590.1	+6.0
19	587.0	0.86	596.6	+9.6
20	625.6	0.45	637.7	+12.1
21	652.7	1.69	664.1	+11.4
22	678.3	1.44	686.5	+8.2
23	683.3	0.89	696.7	+13.4
24	710.5	0.96	712.9	+2.5
25	762.6	18.22	775.4	+12.7
26	776.7	29.65	789.0	+12.3
27	800.4	38.09	810.7	+10.3
28	805.2	2.33	814.1	+8.9
29	842.7	7.28	857.9	+15.1
30	849.8	0.56	859.6	+9.8
31	860.7	18.40	881.5	+20.8
32	891.7	0.42	911.6	+19.8
33	925.8	0.07	954.4	+28.6
34	941.4	0.87	961.0	+19.6
35	951.5	0.34	971.7	+20.2
36	955.4	0.05	987.9	+32.5
37	982.3	0.03	1015.2	+32.9
38	984.0	0.43	1017.6	+33.5
39	1033.5	0.72	1040.2	+6.7
40	1053.9	0.87	1061.3	+7.3
41	1072.7	0.27	1078.5	+5.9
42	1108.5	1.18	1118.4	+10.0
43	1121.2	0.27	1124.6	+3.4
44	1178.5	7.14	1179.0	+0.5
45	1185.5	1.94	1186.4	+0.9
46	1194.1	0.06	1189.2	-5.0
47	1219.6	1.72	1216.8	-2.8
48	1248.9	1.19	1240.8	-8.1
49	1260.5	6.65	1276.3	+15.8
50	1307.2	0.46	1304.9	-2.3
51	1328.0	0.57	1329.3	+1.3
52	1353.3	0.38	1346.9	-6.4
53	1379.2	8.54	1377.6	-1.6
54	1421.7	0.31	1430.6	+8.9
55	1443.1	1.66	1450.3	+7.2
56	1468.4	3.48	1478.2	+9.7
57	1484.3	14.08	1499.7	+15.4
58	1498.0	54.39	1512.9	+15.0
59	1521.8	6.13	1545.3	+23.5
60	1538.4	12.62	1571.8	+33.4
61	1633.6	0.15	1664.5	+30.9
62	1649.0	1.13	1674.1	+25.1
63	1657.7	19.78	1700.3	+42.6
64	1662.6	4.28	1706.0	+43.4
65	1666.5	0.89	1707.8	+41.4
66	2339.6	55.28	2380.6	+41.0
67	3183.6	2.42	3226.6	+43.0
68	3189.0	4.84	3231.6	+42.6
69	3189.9	1.43	3232.1	+42.2
70	3199.0	3.48	3240.8	+41.9
71	3199.8	19.99	3242.5	+42.7
72	3201.5	16.91	3244.0	+42.5
73	3211.1	43.96	3252.4	+41.4
74	3214.9	15.19	3256.6	+41.7
75	3218.4	2.11	3260.6	+42.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 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-hel1-12, 2026-09-21 15:16:05 → 2026-09-21 17:15:03, 7137 s, peak 7.04 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