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	hartrees
Energy at 0K	-1232.440089
Energy at 298.15K	-1232.445335
HF Energy	-1230.715962
Nuclear repulsion energy	908.836957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1325	1248	275.25
2	A'	1218	1148	119.10
3	A'	954	899	295.61
4	A'	913	860	325.66
5	A'	762	718	67.71
6	A'	692	652	0.74
7	A'	652	614	0.08
8	A'	600	565	67.57
9	A'	573	540	0.71
10	A'	533	502	13.53
11	A'	405	382	2.04
12	A'	363	342	0.39
13	A'	336	317	1.04
14	A'	304	286	0.42
15	A'	213	201	0.77
16	A"	1319	1243	268.09
17	A"	954	899	295.64
18	A"	571	538	1.05
19	A"	534	503	12.85
20	A"	465	438	0.04
21	A"	407	383	2.57
22	A"	328	309	0.65
23	A"	230	217	0.57
24	A"	18	17	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.606	0.000
C2	-0.348	1.206	0.000
F3	-1.670	1.325	0.000
F4	0.154	1.790	1.082
F5	0.154	1.790	-1.082
F6	-1.363	-1.127	0.000
F7	0.154	-0.634	-1.611
F8	1.698	-0.114	0.000
F9	0.154	-0.634	1.611
F10	0.667	-2.122	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8817	2.6602	2.6293	2.6293	1.6087	1.6115	1.6150	1.6115	1.5986
C2	1.8817		1.3276	1.3284	1.3284	2.5439	2.4966	2.4346	2.4966	3.4793
F3	2.6602	1.3276		2.1715	2.1715	2.4710	3.1242	3.6625	3.1242	4.1646
F4	2.6293	1.3284	2.1715		2.1645	3.4613	3.6237	2.6796	2.4810	4.0914
F5	2.6293	1.3284	2.1715	2.1645		3.4613	2.4810	2.6796	3.6237	4.0914
F6	1.6087	2.5439	2.4710	3.4613	3.4613		2.2670	3.2236	2.2670	2.2605
F7	1.6115	2.4966	3.1242	3.6237	2.4810	2.2670		2.2912	3.2226	2.2526
F8	1.6150	2.4346	3.6625	2.6796	2.6796	3.2236	2.2912		2.2912	2.2571
F9	1.6115	2.4966	3.1242	2.4810	3.6237	2.2670	3.2226	2.2912		2.2526
F10	1.5986	3.4793	4.1646	4.0914	4.0914	2.2605	2.2526	2.2571	2.2526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.788	S1	C2	F4	108.760
S1	C2	F5	108.760	C2	S1	D6	93.242
C2	S1	D7	90.896	C2	S1	F8	87.905
C2	S1	F9	90.896	C2	S1	F10	177.135
F3	C2	F4	109.691	F3	C2	F5	109.691
F4	C2	F5	109.120	D6	S1	D7	89.495
D6	S1	F8	178.852	D6	S1	F9	89.495
D6	S1	F10	89.622	D7	S1	F8	90.488
D7	S1	F9	177.990	D7	S1	F10	89.128
F8	S1	F9	90.488	F8	S1	F10	89.230
F9	S1	F10	89.128

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

using model chemistry: MP2=FULL/6-31G*

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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