fluoranthene+NH2 C16H11N

A2_0101e57296 · SMILES Nc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey SMSRNTQALUJAHQ-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 629 cm⁻¹ (15.9 µm), 223 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 — 2026-09-19, 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)

78 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	79.9	2.42	93.2	+13.2
2	117.2	0.74	132.2	+15.0
3	171.5	1.80	179.3	+7.8
4	172.4	0.55	185.8	+13.5
5	217.1	1.55	226.0	+8.9
6	266.6	0.83	274.4	+7.9
7	294.0	19.98	320.2	+26.2
8	328.1	0.77	332.4	+4.2
9	348.9	3.99	357.8	+8.9
10	370.3	0.16	376.1	+5.8
11	439.6	1.93	445.8	+6.3
12	470.2	0.31	478.3	+8.1
13	474.0	13.52	483.1	+9.1
14	479.8	0.57	487.4	+7.6
15	497.4	1.14	502.7	+5.3
16	559.7	34.05	565.3	+5.6
17	581.4	7.69	582.7	+1.3
18	589.4	163.78	598.5	+9.1
19	599.4	25.86	612.4	+13.1
20	628.5	222.93	640.7	+12.2
21	641.3	24.89	653.4	+12.1
22	670.7	52.73	685.4	+14.7
23	690.3	0.84	696.9	+6.6
24	729.0	3.85	735.4	+6.4
25	748.6	0.70	760.1	+11.6
26	787.7	28.26	801.8	+14.1
27	789.7	4.87	805.0	+15.3
28	815.4	1.15	819.2	+3.8
29	821.4	58.79	846.2	+24.8
30	842.0	31.11	861.4	+19.5
31	863.5	8.80	882.1	+18.6
32	873.8	4.35	887.2	+13.5
33	906.4	0.09	930.7	+24.3
34	916.5	0.00	947.7	+31.3
35	932.0	0.12	949.6	+17.5
36	940.4	0.75	964.0	+23.6
37	962.3	0.00	999.3	+37.0
38	973.1	1.08	1008.9	+35.8
39	1002.7	0.33	1011.3	+8.6
40	1045.2	0.51	1049.4	+4.2
41	1069.8	2.76	1079.7	+9.9
42	1101.4	3.82	1111.0	+9.6
43	1126.2	9.51	1134.6	+8.4
44	1143.2	1.98	1152.6	+9.4
45	1176.5	7.39	1164.7	-11.8
46	1194.7	1.91	1193.5	-1.2
47	1216.1	11.68	1216.8	+0.7
48	1242.6	0.86	1238.1	-4.5
49	1257.6	12.42	1268.2	+10.6
50	1276.4	36.45	1282.5	+6.1
51	1313.5	12.15	1306.6	-6.9
52	1337.8	11.51	1338.6	+0.7
53	1368.8	25.20	1373.5	+4.8
54	1410.8	0.73	1402.3	-8.5
55	1418.8	16.53	1426.0	+7.2
56	1456.1	0.82	1464.5	+8.4
57	1470.2	9.67	1478.0	+7.8
58	1487.1	22.35	1504.0	+16.9
59	1510.3	60.04	1526.4	+16.1
60	1527.5	36.91	1550.3	+22.8
61	1541.9	14.72	1574.8	+32.9
62	1630.9	18.58	1662.5	+31.6
63	1652.1	7.31	1685.2	+33.1
64	1660.1	8.02	1696.5	+36.4
65	1668.3	107.48	1703.5	+35.2
66	1674.3	4.00	1716.1	+41.8
67	1694.0	142.96	1721.3	+27.2
68	3172.4	10.53	3217.3	+44.9
69	3173.9	19.78	3217.9	+44.0
70	3177.6	0.09	3220.5	+43.0
71	3179.1	0.81	3222.7	+43.6
72	3187.4	10.81	3231.1	+43.7
73	3188.4	18.23	3231.8	+43.4
74	3192.4	41.13	3236.6	+44.3
75	3201.0	48.53	3245.0	+44.0
76	3203.2	32.14	3246.6	+43.4
77	3548.6	19.42	3597.6	+48.9
78	3646.7	7.92	3696.4	+49.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-19 21:29:53 → 2026-09-19 23:46:35, 8201 s, peak 7.22 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