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	hartrees
Energy at 0K	-1232.507200
Energy at 298.15K	-1232.512306
HF Energy	-1230.737679
Nuclear repulsion energy	903.626196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1281	1203	294.88
2	A'	1166	1096	132.54
3	A'	902	847	344.97
4	A'	874	821	338.61
5	A'	746	701	97.69
6	A'	665	624	3.28
7	A'	616	579	0.13
8	A'	588	552	59.51
9	A'	566	532	1.10
10	A'	530	498	12.37
11	A'	401	377	1.60
12	A'	353	331	0.21
13	A'	320	300	1.33
14	A'	297	279	0.42
15	A'	207	195	0.63
16	A"	1275	1198	289.21
17	A"	902	847	345.04
18	A"	565	531	1.48
19	A"	531	499	11.89
20	A"	466	438	0.02
21	A"	402	378	1.93
22	A"	321	301	0.42
23	A"	221	208	0.51
24	A"	15	14	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.615	0.000
C2	-0.350	1.224	0.000
F3	-1.675	1.341	0.000
F4	0.154	1.807	1.085
F5	0.154	1.807	-1.085
F6	-1.368	-1.132	0.000
F7	0.154	-0.641	-1.618
F8	1.707	-0.124	0.000
F9	0.154	-0.641	1.618
F10	0.667	-2.138	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9085	2.6830	2.6537	2.6537	1.6149	1.6181	1.6217	1.6181	1.6051
C2	1.9085		1.3301	1.3308	1.3308	2.5668	2.5199	2.4590	2.5199	3.5125
F3	2.6830	1.3301		2.1766	2.1766	2.4926	3.1453	3.6855	3.1453	4.1942
F4	2.6537	1.3308	2.1766		2.1704	3.4832	3.6469	2.7050	2.5054	4.1237
F5	2.6537	1.3308	2.1766	2.1704		3.4832	2.5054	2.7050	3.6469	4.1237
F6	1.6149	2.5668	2.4926	3.4832	3.4832		2.2750	3.2365	2.2750	2.2702
F7	1.6181	2.5199	3.1453	3.6469	2.5054	2.2750		2.3015	3.2356	2.2630
F8	1.6217	2.4590	3.6855	2.7050	2.7050	3.2365	2.3015		2.3015	2.2672
F9	1.6181	2.5199	3.1453	2.5054	3.6469	2.2750	3.2356	2.3015		2.2630
F10	1.6051	3.5125	4.1942	4.1237	4.1237	2.2702	2.2630	2.2672	2.2630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.609	S1	C2	F4	108.703
S1	C2	F5	108.703	C2	S1	D6	93.147
C2	S1	D7	90.832	C2	S1	F8	87.911
C2	S1	F9	90.832	C2	S1	F10	177.187
F3	C2	F4	109.767	F3	C2	F5	109.767
F4	C2	F5	109.260	D6	S1	D7	89.448
D6	S1	F8	178.942	D6	S1	F9	89.448
D6	S1	F10	89.666	D7	S1	F8	90.537
D7	S1	F9	178.052	D7	S1	F10	89.194
F8	S1	F9	90.537	F8	S1	F10	89.277
F9	S1	F10	89.194

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

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

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/6-31+G**

States and conformations

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