naphthalene+CF3+CF3 C12H6F6

B_0614bb3744 · SMILES FC(F)(F)c1cc(C(F)(F)F)c2ccccc2c1 · InChIKey AQKWYVYXRIFGLL-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

34 infrared-active bands (500–3500 cm⁻¹); the strongest at 1301 cm⁻¹ (7.7 µm), 424 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 — 2026-09-25, ubuntu-32gb-hel1-16
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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	6.3	0.00	56.8	+50.5
2	65.2	0.22	85.2	+20.0
3	86.7	0.01	103.6	+16.9
4	92.7	0.05	109.0	+16.3
5	122.8	0.90	128.2	+5.4
6	171.4	0.57	176.3	+4.8
7	184.7	0.94	195.4	+10.6
8	202.6	0.02	211.5	+8.9
9	274.5	2.12	277.6	+3.1
10	289.4	1.76	294.0	+4.6
11	328.9	0.11	337.3	+8.5
12	333.0	1.36	337.8	+4.8
13	361.1	0.34	369.9	+8.8
14	374.8	1.54	379.6	+4.8
15	446.9	1.83	456.8	+9.9
16	471.3	3.40	476.9	+5.6
17	500.9	0.79	508.2	+7.2
18	516.3	5.60	523.6	+7.2
19	518.6	0.60	524.0	+5.3
20	560.8	0.04	569.3	+8.5
21	566.3	2.06	572.8	+6.6
22	599.1	12.87	602.9	+3.7
23	630.3	6.77	635.1	+4.8
24	666.3	2.29	673.9	+7.6
25	668.7	28.31	677.8	+9.1
26	682.4	1.26	694.0	+11.6
27	723.8	10.19	730.2	+6.4
28	764.3	1.32	771.1	+6.8
29	768.2	18.20	776.8	+8.6
30	791.0	14.76	805.7	+14.6
31	869.7	5.98	877.6	+7.9
32	875.8	0.25	892.9	+17.2
33	886.4	26.18	894.1	+7.7
34	914.2	32.53	927.1	+12.9
35	935.7	8.35	963.6	+27.8
36	964.5	1.73	996.1	+31.6
37	998.5	1.14	1009.2	+10.7
38	1000.9	35.32	1024.9	+24.0
39	1063.1	0.69	1071.0	+7.9
40	1114.9	17.62	1124.0	+9.1
41	1167.5	12.88	1174.5	+7.0
42	1178.3	174.53	1176.7	-1.6
43	1187.7	316.65	1203.7	+16.0
44	1191.4	16.09	1212.4	+20.9
45	1197.4	208.72	1214.3	+16.8
46	1214.0	80.60	1226.5	+12.5
47	1227.6	180.94	1240.8	+13.2
48	1251.8	61.72	1255.4	+3.6
49	1296.6	103.19	1300.7	+4.2
50	1300.5	423.72	1322.0	+21.5
51	1364.8	149.94	1368.3	+3.5
52	1399.2	0.29	1405.8	+6.6
53	1416.5	4.19	1426.2	+9.7
54	1454.2	20.79	1465.2	+11.0
55	1482.5	0.36	1499.4	+16.9
56	1508.5	14.05	1528.7	+20.2
57	1565.5	23.19	1593.9	+28.3
58	1640.2	9.78	1672.5	+32.3
59	1671.0	1.89	1700.9	+29.9
60	1692.1	15.76	1736.6	+44.5
61	3187.6	0.97	3230.2	+42.6
62	3198.4	12.55	3240.9	+42.5
63	3213.1	21.43	3255.1	+41.9
64	3219.0	1.85	3262.4	+43.5
65	3241.8	0.10	3285.5	+43.8
66	3248.7	3.53	3291.6	+42.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 14 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-25 22:09:45 → 2026-09-25 23:47:18, 5853 s, peak 6.3 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