fluoranthene+CF3 C17H9F3

A2_42ab9eb0a0 · SMILES FC(F)(F)c1cccc2c1-c1cccc3cccc-2c13 · InChIKey LKLZOVNHTUALJU-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1171 cm⁻¹ (8.5 µm), 241 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-hel1-12
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)

81 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	50.4	0.06	67.0	+16.6
2	63.8	0.07	88.9	+25.0
3	106.3	1.49	117.5	+11.2
4	127.1	1.21	131.0	+3.9
5	155.1	0.02	170.6	+15.5
6	171.3	1.90	183.2	+11.9
7	229.0	0.15	231.4	+2.4
8	253.1	0.02	260.3	+7.2
9	282.1	0.37	289.9	+7.8
10	310.0	0.79	315.9	+5.9
11	327.8	1.02	330.0	+2.3
12	366.2	0.05	371.3	+5.1
13	407.4	1.04	413.2	+5.9
14	441.0	0.01	452.6	+11.6
15	468.6	0.02	477.4	+8.8
16	497.9	1.68	501.4	+3.5
17	500.3	1.13	504.8	+4.5
18	504.1	2.14	509.8	+5.7
19	554.0	1.87	558.2	+4.3
20	562.6	0.15	574.4	+11.8
21	585.8	5.85	587.8	+1.9
22	612.8	0.84	618.0	+5.2
23	619.4	3.40	630.0	+10.6
24	636.8	0.47	640.3	+3.5
25	642.6	3.16	652.1	+9.5
26	676.8	0.10	686.8	+10.1
27	694.9	19.02	703.0	+8.2
28	754.0	4.25	765.8	+11.8
29	774.5	1.85	781.0	+6.5
30	782.5	2.86	795.7	+13.2
31	791.4	57.25	803.5	+12.1
32	806.3	3.70	812.8	+6.4
33	822.1	1.11	824.3	+2.2
34	825.2	32.43	841.3	+16.1
35	849.0	11.53	863.4	+14.4
36	915.1	0.12	939.1	+24.0
37	925.4	1.54	948.5	+23.1
38	927.2	0.01	951.9	+24.6
39	943.9	7.07	956.2	+12.4
40	969.0	0.09	1002.9	+33.9
41	973.1	1.55	1003.4	+30.3
42	981.0	0.29	1005.9	+24.9
43	995.8	5.73	1014.0	+18.2
44	1055.0	8.53	1057.4	+2.4
45	1078.1	17.47	1087.2	+9.1
46	1092.9	16.45	1105.0	+12.1
47	1123.0	91.67	1131.4	+8.4
48	1138.9	2.22	1149.9	+11.0
49	1171.3	241.25	1166.6	-4.7
50	1176.1	10.17	1191.9	+15.7
51	1197.9	14.13	1197.1	-0.9
52	1208.9	83.07	1218.6	+9.7
53	1221.8	30.57	1223.4	+1.7
54	1238.1	18.54	1239.2	+1.2
55	1258.9	18.48	1267.1	+8.2
56	1293.4	6.03	1298.9	+5.5
57	1307.9	8.32	1304.5	-3.5
58	1330.6	218.24	1338.6	+8.0
59	1362.9	60.59	1373.4	+10.5
60	1413.4	0.94	1406.5	-6.9
61	1419.7	1.04	1424.4	+4.7
62	1442.9	6.73	1454.3	+11.4
63	1469.7	38.63	1474.7	+4.9
64	1485.1	74.29	1499.2	+14.1
65	1499.3	1.88	1518.9	+19.6
66	1528.6	0.52	1550.1	+21.5
67	1546.1	11.03	1577.5	+31.4
68	1632.3	7.87	1671.0	+38.7
69	1650.5	0.59	1680.2	+29.7
70	1654.6	0.10	1695.1	+40.5
71	1661.6	0.12	1700.0	+38.4
72	1675.3	0.91	1717.7	+42.4
73	3182.4	2.19	3225.5	+43.2
74	3185.0	0.73	3227.6	+42.6
75	3187.9	4.00	3230.9	+43.0
76	3191.6	11.80	3234.5	+42.9
77	3201.4	34.37	3244.3	+42.9
78	3206.7	22.08	3249.6	+42.8
79	3208.6	35.22	3251.1	+42.5
80	3234.3	5.64	3278.6	+44.3
81	3253.0	2.18	3293.6	+40.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 9 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, 2026-09-22 19:58:06 → 2026-09-22 22:42:47, 9880 s, peak 8.55 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