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	hartrees
Energy at 0K	-1232.859854
Energy at 298.15K	-1232.865280
HF Energy	-1230.934419
Nuclear repulsion energy	914.220950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1350	1289	297.17
2	A'	1218	1163	142.71
3	A'	912	871	339.90
4	A'	899	858	338.33
5	A'	777	742	120.41
6	A'	677	647	7.12
7	A'	624	596	0.46
8	A'	612	584	60.71
9	A'	596	570	1.52
10	A'	558	533	17.92
11	A'	422	403	2.31
12	A'	370	354	0.35
13	A'	332	317	1.44
14	A'	315	301	0.76
15	A'	219	209	1.03
16	A"	1344	1283	290.92
17	A"	912	871	339.54
18	A"	594	568	1.73
19	A"	558	533	17.28
20	A"	485	463	0.03
21	A"	422	403	2.72
22	A"	338	323	0.86
23	A"	232	221	0.83
24	A"	12	12	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.612	0.000
C2	-0.345	1.216	0.000
F3	-1.653	1.334	0.000
F4	0.153	1.793	1.071
F5	0.153	1.793	-1.071
F6	-1.351	-1.118	0.000
F7	0.153	-0.637	-1.596
F8	1.686	-0.133	0.000
F9	0.153	-0.637	1.596
F10	0.653	-2.116	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8968	2.6594	2.6329	2.6329	1.5930	1.5960	1.5996	1.5960	1.5824
C2	1.8968		1.3133	1.3144	1.3144	2.5419	2.4954	2.4379	2.4954	3.4781
F3	2.6594	1.3133		2.1490	2.1490	2.4706	3.1128	3.6466	3.1128	4.1492
F4	2.6329	1.3144	2.1490		2.1422	3.4472	3.6076	2.6844	2.4856	4.0836
F5	2.6329	1.3144	2.1490	2.1422		3.4472	2.4856	2.6844	3.6076	4.0836
F6	1.5930	2.5419	2.4706	3.4472	3.4472		2.2449	3.1925	2.2449	2.2383
F7	1.5960	2.4954	3.1128	3.6076	2.4856	2.2449		2.2694	3.1916	2.2326
F8	1.5996	2.4379	3.6466	2.6844	2.6844	3.1925	2.2694		2.2694	2.2358
F9	1.5960	2.4954	3.1128	2.4856	3.6076	2.2449	3.1916	2.2694		2.2326
F10	1.5824	3.4781	4.1492	4.0836	4.0836	2.2383	2.2326	2.2358	2.2326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.565	S1	C2	F4	108.804
S1	C2	F5	108.804	C2	S1	D6	93.093
C2	S1	D7	90.777	C2	S1	F8	87.985
C2	S1	F9	90.777	C2	S1	F10	177.263
F3	C2	F4	109.739	F3	C2	F5	109.739
F4	C2	F5	109.160	D6	S1	D7	89.490
D6	S1	F8	178.921	D6	S1	F9	89.490
D6	S1	F10	89.643	D7	S1	F8	90.495
D7	S1	F9	178.186	D7	S1	F10	89.246
F8	S1	F9	90.495	F8	S1	F10	89.278
F9	S1	F10	89.246

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: CCD/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: CCD/6-311G**

States and conformations

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)