pyrene+CF3 C17H9F3

A2_3c758d3b72 · SMILES FC(F)(F)c1cc2cccc3ccc4cccc1c4c32 · InChIKey YCNMXJWMDUUZEX-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

50 infrared-active bands (500–3500 cm⁻¹); the strongest at 1174 cm⁻¹ (8.5 µm), 250 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

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)

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	48.2	0.05	69.3	+21.1
2	63.6	0.08	78.0	+14.4
3	113.7	0.43	127.4	+13.6
4	153.9	0.05	161.5	+7.6
5	157.2	0.76	166.7	+9.5
6	228.3	4.35	227.3	-0.9
7	245.9	0.01	251.8	+5.8
8	259.1	2.07	260.7	+1.6
9	264.2	0.19	275.2	+11.0
10	329.6	0.24	336.2	+6.6
11	362.8	0.55	370.2	+7.4
12	374.1	1.15	380.1	+5.9
13	426.7	0.15	428.7	+2.0
14	443.0	0.39	452.5	+9.5
15	482.6	1.28	486.7	+4.1
16	499.7	1.11	512.2	+12.5
17	510.1	1.11	515.0	+4.9
18	515.4	0.24	522.2	+6.8
19	518.0	1.76	523.6	+5.6
20	549.3	0.01	551.2	+2.0
21	563.9	6.65	566.8	+3.0
22	580.5	0.05	592.8	+12.3
23	620.8	7.77	625.5	+4.6
24	638.1	0.12	647.9	+9.8
25	649.7	4.69	654.8	+5.0
26	702.5	1.17	710.9	+8.4
27	706.4	10.63	711.5	+5.0
28	731.7	3.91	737.3	+5.7
29	736.0	25.64	745.6	+9.6
30	782.8	5.89	790.6	+7.8
31	788.1	0.02	795.8	+7.8
32	789.9	1.25	801.0	+11.0
33	829.2	2.99	835.3	+6.1
34	837.3	0.42	851.4	+14.1
35	849.1	42.51	861.2	+12.1
36	902.1	2.24	913.1	+10.9
37	903.6	10.55	922.9	+19.3
38	911.4	26.69	930.4	+19.0
39	937.8	13.95	954.9	+17.1
40	970.3	0.66	999.8	+29.5
41	976.4	0.90	1011.3	+34.9
42	984.7	0.85	1015.2	+30.5
43	1008.1	27.75	1016.2	+8.1
44	1016.2	2.60	1025.0	+8.9
45	1107.2	0.02	1116.3	+9.1
46	1133.0	16.28	1140.5	+7.5
47	1138.3	37.89	1146.3	+8.0
48	1174.0	250.43	1156.2	-17.7
49	1181.1	10.43	1199.3	+18.2
50	1190.9	132.12	1203.7	+12.8
51	1210.6	10.89	1217.6	+7.0
52	1216.0	50.35	1228.8	+12.8
53	1238.4	53.63	1237.7	-0.7
54	1258.6	5.11	1263.8	+5.2
55	1269.3	55.83	1273.5	+4.2
56	1279.8	12.42	1287.6	+7.8
57	1332.8	201.31	1314.4	-18.4
58	1355.5	29.29	1361.5	+6.0
59	1364.9	16.77	1381.5	+16.6
60	1416.4	2.54	1399.6	-16.7
61	1429.0	0.25	1440.3	+11.3
62	1449.4	8.32	1472.8	+23.4
63	1471.1	4.66	1479.5	+8.4
64	1477.3	4.55	1495.8	+18.5
65	1492.3	6.21	1523.2	+30.9
66	1539.0	18.69	1569.7	+30.8
67	1551.0	3.24	1577.3	+26.4
68	1619.1	4.08	1643.7	+24.6
69	1641.3	1.63	1682.3	+41.0
70	1651.7	13.48	1687.2	+35.5
71	1668.3	2.15	1697.0	+28.7
72	1690.2	4.77	1736.0	+45.8
73	3178.8	1.45	3222.8	+43.9
74	3183.0	0.61	3225.7	+42.7
75	3184.8	5.49	3227.9	+43.1
76	3190.0	11.26	3233.3	+43.3
77	3197.3	33.34	3241.0	+43.7
78	3202.5	23.98	3245.6	+43.1
79	3207.5	39.15	3250.1	+42.5
80	3222.5	2.43	3266.2	+43.8
81	3246.5	3.59	3290.3	+43.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 8 cm⁻¹; wb97x max |Δω| 6 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 11:55:27 → 2026-09-22 14:37:46, 9738 s, peak 8.69 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