naphthalene+CF3+CF3 C12H6F6

B_8489f743b9 · SMILES FC(F)(F)c1ccc(C(F)(F)F)c2ccccc12 · InChIKey ZNVGIJXGUXKCNE-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

27 infrared-active bands (500–3500 cm⁻¹); the strongest at 1181 cm⁻¹ (8.5 µm), 498 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 — 2026-09-30, ubuntu-32gb-hel1-16
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)

66 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	41.2	0.77	64.0	+22.8
2	46.5	0.00	76.6	+30.1
3	72.9	0.16	93.0	+20.0
4	101.1	0.00	114.0	+12.8
5	149.1	2.15	154.6	+5.5
6	173.8	1.26	182.7	+8.9
7	182.2	1.47	188.9	+6.8
8	204.6	0.00	213.6	+9.0
9	231.3	0.03	234.3	+3.0
10	299.6	0.14	307.7	+8.1
11	308.5	0.12	313.8	+5.2
12	351.0	0.82	354.0	+3.1
13	403.9	7.51	408.2	+4.3
14	431.5	0.00	438.6	+7.1
15	433.6	1.23	439.8	+6.2
16	475.4	3.92	480.9	+5.4
17	478.8	0.00	489.4	+10.7
18	517.2	0.99	522.2	+5.1
19	521.7	5.39	527.1	+5.4
20	555.5	15.50	560.3	+4.7
21	556.5	0.00	564.5	+8.0
22	592.4	0.01	596.4	+4.1
23	622.4	0.39	627.0	+4.6
24	664.6	5.78	669.0	+4.4
25	666.6	0.99	674.1	+7.5
26	674.6	0.01	688.6	+14.0
27	733.5	0.22	739.2	+5.7
28	747.0	16.82	753.4	+6.4
29	781.2	33.61	790.3	+9.1
30	791.8	0.00	805.0	+13.3
31	810.7	0.02	813.8	+3.1
32	874.5	0.00	886.9	+12.4
33	874.8	44.46	892.3	+17.5
34	933.7	7.87	943.1	+9.4
35	958.1	1.19	984.4	+26.2
36	969.6	0.00	995.4	+25.8
37	996.9	0.00	1013.4	+16.5
38	1005.6	70.39	1024.6	+19.0
39	1070.0	5.61	1072.8	+2.8
40	1134.3	18.65	1135.4	+1.1
41	1160.4	242.53	1170.5	+10.1
42	1178.8	0.40	1183.1	+4.3
43	1180.9	497.69	1204.1	+23.2
44	1192.5	206.63	1204.9	+12.3
45	1194.1	74.65	1206.2	+12.1
46	1221.6	28.35	1226.2	+4.6
47	1221.9	42.89	1237.0	+15.0
48	1240.1	9.76	1248.0	+7.9
49	1303.6	201.17	1308.8	+5.2
50	1319.0	51.00	1323.4	+4.4
51	1349.7	272.09	1362.9	+13.2
52	1382.0	15.38	1389.7	+7.7
53	1415.0	0.70	1415.8	+0.7
54	1438.6	18.65	1452.5	+13.9
55	1492.5	1.92	1497.3	+4.8
56	1508.0	18.32	1529.2	+21.2
57	1576.2	19.92	1602.6	+26.4
58	1649.6	1.09	1686.0	+36.5
59	1662.7	0.01	1688.3	+25.5
60	1679.5	0.55	1720.3	+40.9
61	3194.7	6.06	3236.9	+42.2
62	3209.6	18.26	3251.8	+42.2
63	3234.7	0.76	3277.5	+42.8
64	3247.1	0.77	3289.6	+42.5
65	3250.1	3.45	3292.0	+41.9
66	3251.6	3.33	3293.5	+41.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 11 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-30 16:22:25 → 2026-09-30 17:57:27, 5702 s, peak 6.37 GB, deck 9e27bf8e9348
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