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	hartrees
Energy at 0K	-1233.172901
Energy at 298.15K	-1233.178134
HF Energy	-1230.930789
Nuclear repulsion energy	909.725996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1314	1247	306.58
2	A'	1185	1124	158.28
3	A'	873	828	312.48
4	A'	871	826	326.38
5	A'	763	724	146.90
6	A'	647	614	5.14
7	A'	598	568	4.10
8	A'	594	563	43.95
9	A'	586	556	1.77
10	A'	543	515	14.46
11	A'	410	389	1.92
12	A'	361	343	0.44
13	A'	325	308	2.42
14	A'	307	291	0.84
15	A'	214	203	0.86
16	A"	1309	1241	299.92
17	A"	871	827	334.58
18	A"	584	554	0.35
19	A"	544	516	14.43
20	A"	470	446	0.01
21	A"	410	389	2.29
22	A"	331	314	0.95
23	A"	227	215	0.65
24	A"	12	11	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.613	0.000
C2	-0.347	1.221	0.000
F3	-1.658	1.334	0.000
F4	0.153	1.796	1.075
F5	0.153	1.796	-1.075
F6	-1.361	-1.125	0.000
F7	0.153	-0.638	-1.608
F8	1.697	-0.127	0.000
F9	0.153	-0.638	1.608
F10	0.659	-2.124	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9024	2.6632	2.6376	2.6376	1.6050	1.6083	1.6124	1.6083	1.5917
C2	1.9024		1.3162	1.3171	1.3171	2.5559	2.5081	2.4489	2.5081	3.4931
F3	2.6632	1.3162		2.1558	2.1558	2.4762	3.1226	3.6598	3.1226	4.1622
F4	2.6376	1.3171	2.1558		2.1490	3.4610	3.6222	2.6909	2.4916	4.0963
F5	2.6376	1.3171	2.1558	2.1490		3.4610	2.4916	2.6909	3.6222	4.0963
F6	1.6050	2.5559	2.4762	3.4610	3.4610		2.2617	3.2173	2.2617	2.2536
F7	1.6083	2.5081	3.1226	3.6222	2.4916	2.2617		2.2876	3.2163	2.2477
F8	1.6124	2.4489	3.6598	2.6909	2.6909	3.2173	2.2876		2.2876	2.2509
F9	1.6083	2.5081	3.1226	2.4916	3.6222	2.2617	3.2163	2.2876		2.2477
F10	1.5917	3.4931	4.1622	4.0963	4.0963	2.2536	2.2477	2.2509	2.2477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.341	S1	C2	F4	108.657
S1	C2	F5	108.657	C2	S1	D6	93.167
C2	S1	D7	90.790	C2	S1	F8	87.926
C2	S1	F9	90.790	C2	S1	F10	177.179
F3	C2	F4	109.907	F3	C2	F5	109.907
F4	C2	F5	109.340	D6	S1	D7	89.475
D6	S1	F8	178.907	D6	S1	F9	89.475
D6	S1	F10	89.654	D7	S1	F8	90.510
D7	S1	F9	178.149	D7	S1	F10	89.234
F8	S1	F9	90.510	F8	S1	F10	89.253
F9	S1	F10	89.234

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

using model chemistry: MP2=FULL/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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All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: MP2=FULL/6-311G**

States and conformations

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