fluoranthene+CN C17H9N

A2_331729cd47 · SMILES N#Cc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey YCZBQEBKFIWISE-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 2345 cm⁻¹ (4.3 µm), 46 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 — 2026-09-22, ubuntu-32gb-hel1-10
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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	75.8	0.68	89.5	+13.7
2	109.1	1.87	124.0	+14.9
3	119.6	3.72	133.8	+14.2
4	135.8	0.26	147.6	+11.8
5	200.5	5.43	216.9	+16.5
6	211.6	1.03	222.7	+11.1
7	263.1	0.43	273.0	+10.0
8	305.9	0.63	312.0	+6.1
9	348.0	1.01	354.9	+6.9
10	384.4	0.28	387.9	+3.4
11	427.4	0.89	442.4	+15.0
12	442.4	0.46	448.9	+6.4
13	452.3	0.03	464.0	+11.8
14	471.8	1.08	480.7	+8.9
15	510.2	1.45	516.2	+6.0
16	543.5	0.53	557.2	+13.7
17	548.9	0.80	558.0	+9.0
18	615.7	1.02	620.6	+4.9
19	619.7	0.10	631.8	+12.1
20	627.7	0.43	635.0	+7.3
21	637.3	10.54	644.1	+6.8
22	657.9	3.80	662.7	+4.8
23	662.3	1.70	673.9	+11.6
24	716.7	1.05	723.1	+6.5
25	762.5	15.76	776.6	+14.1
26	772.8	35.36	785.7	+12.9
27	798.8	23.74	813.2	+14.4
28	808.2	1.09	814.3	+6.1
29	830.4	0.08	844.0	+13.5
30	888.4	1.04	900.8	+12.4
31	892.3	3.73	907.6	+15.3
32	902.5	26.93	923.2	+20.6
33	912.0	2.91	936.1	+24.1
34	926.5	1.55	954.7	+28.2
35	941.4	0.90	956.9	+15.5
36	947.0	0.45	971.6	+24.6
37	978.6	1.04	1007.1	+28.5
38	982.6	0.01	1012.6	+30.0
39	999.9	0.71	1016.0	+16.1
40	1054.2	1.26	1060.7	+6.5
41	1060.2	2.42	1067.4	+7.3
42	1104.7	0.18	1113.5	+8.8
43	1136.8	1.14	1143.8	+7.0
44	1172.8	1.61	1180.0	+7.1
45	1183.5	10.98	1187.1	+3.5
46	1194.8	0.03	1188.8	-6.0
47	1209.9	0.52	1203.6	-6.3
48	1248.1	1.33	1235.8	-12.3
49	1259.8	2.45	1265.2	+5.3
50	1307.7	0.02	1304.5	-3.3
51	1328.2	0.58	1329.2	+1.0
52	1352.2	0.67	1345.3	-6.9
53	1392.8	0.44	1399.6	+6.7
54	1421.1	1.71	1426.3	+5.2
55	1448.7	13.96	1450.7	+2.1
56	1465.0	2.38	1473.3	+8.3
57	1487.8	13.54	1503.0	+15.1
58	1509.3	11.91	1526.8	+17.5
59	1514.7	33.00	1532.8	+18.1
60	1530.7	6.84	1561.3	+30.6
61	1634.0	0.13	1665.9	+31.8
62	1646.0	3.47	1675.6	+29.7
63	1661.1	2.65	1703.8	+42.6
64	1667.5	2.62	1709.0	+41.5
65	1673.3	1.00	1714.6	+41.3
66	2344.7	45.86	2383.9	+39.2
67	3183.6	2.68	3226.4	+42.8
68	3187.6	1.45	3230.0	+42.4
69	3188.4	0.52	3232.0	+43.6
70	3195.9	9.83	3238.8	+42.9
71	3199.7	23.79	3242.3	+42.6
72	3209.0	18.81	3250.9	+42.0
73	3210.3	15.35	3252.5	+42.3
74	3211.6	33.61	3254.3	+42.7
75	3214.2	1.42	3256.0	+41.8

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-hel1-10, 2026-09-22 05:35:20 → 2026-09-22 07:37:23, 7322 s, peak 6.99 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