fluorene+CF3 C14H9F3

A2_11c681aefb · SMILES FC(F)(F)c1ccc2c(c1)-c1ccccc1C2 · InChIKey JRMXTDCJRYVMRO-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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 1183 cm⁻¹ (8.5 µm), 255 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 — 2026-09-20, ubuntu-32gb-hel1-9
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)

72 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	35.9	0.05	63.7	+27.8
2	68.1	0.00	86.8	+18.7
3	107.9	0.29	120.6	+12.7
4	118.3	0.30	124.3	+6.0
5	159.1	0.06	171.4	+12.3
6	235.4	0.45	241.0	+5.5
7	243.0	3.86	260.2	+17.2
8	276.4	1.10	281.9	+5.5
9	282.8	0.68	290.1	+7.3
10	375.8	2.98	385.9	+10.1
11	394.3	1.10	398.6	+4.3
12	429.0	2.26	439.9	+10.9
13	448.7	0.31	453.3	+4.6
14	449.6	2.91	455.8	+6.2
15	496.4	0.41	506.5	+10.1
16	506.4	0.50	509.4	+3.1
17	547.6	0.51	556.2	+8.6
18	578.4	3.30	583.3	+4.9
19	588.5	5.61	592.6	+4.1
20	643.4	7.52	647.2	+3.8
21	657.5	5.68	667.6	+10.0
22	663.3	14.08	669.2	+6.0
23	717.5	6.63	732.4	+14.8
24	743.6	4.85	748.1	+4.5
25	750.2	22.01	761.6	+11.4
26	790.7	18.01	798.6	+7.9
27	791.4	6.80	802.5	+11.1
28	823.2	1.11	832.1	+8.9
29	839.7	18.84	857.0	+17.3
30	879.5	10.27	887.4	+7.9
31	881.3	1.44	902.0	+20.7
32	912.0	8.98	932.4	+20.4
33	935.6	0.60	961.2	+25.6
34	956.0	2.34	983.6	+27.6
35	979.0	3.31	1000.3	+21.3
36	984.3	0.57	1013.6	+29.3
37	1038.6	13.31	1046.3	+7.7
38	1058.2	9.67	1066.0	+7.8
39	1088.9	62.67	1097.9	+9.0
40	1129.0	16.83	1134.7	+5.7
41	1152.0	16.91	1158.2	+6.2
42	1169.0	0.23	1183.6	+14.6
43	1183.1	254.94	1186.8	+3.6
44	1189.5	1.75	1207.6	+18.2
45	1201.6	23.87	1210.2	+8.5
46	1207.8	120.01	1221.3	+13.4
47	1216.6	7.27	1226.3	+9.7
48	1235.3	11.24	1246.6	+11.3
49	1262.2	13.11	1268.5	+6.3
50	1299.6	179.54	1303.6	+4.0
51	1338.8	19.81	1331.2	-7.6
52	1352.0	205.39	1349.3	-2.7
53	1366.5	12.04	1360.8	-5.8
54	1395.9	26.51	1393.7	-2.2
55	1472.0	50.38	1488.2	+16.2
56	1479.0	8.69	1493.0	+14.0
57	1502.5	1.66	1517.2	+14.7
58	1521.8	0.35	1545.3	+23.5
59	1539.9	2.84	1560.0	+20.1
60	1635.3	1.67	1667.9	+32.6
61	1639.3	0.67	1672.6	+33.3
62	1666.4	0.21	1707.7	+41.3
63	1674.2	1.63	1717.1	+42.9
64	3036.4	12.90	3079.6	+43.2
65	3065.1	10.21	3119.7	+54.6
66	3179.9	4.94	3222.9	+43.0
67	3186.0	2.75	3228.9	+42.9
68	3190.3	11.98	3233.2	+42.9
69	3196.8	27.51	3239.7	+42.9
70	3209.6	30.10	3252.5	+42.8
71	3217.4	4.15	3260.8	+43.4
72	3220.9	4.84	3264.4	+43.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 19 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-hel1-9, 2026-09-20 20:29:17 → 2026-09-20 22:15:10, 6353 s, peak 6.32 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