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	hartrees
Energy at 0K	-1225.294641
Energy at 298.15K
HF Energy	-1224.128744
Nuclear repulsion energy	881.190073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1337	1276	194.62
2	A'	1128	1076	207.94
3	A'	942	899	202.56
4	A'	882	842	238.87
5	A'	712	680	47.99
6	A'	645	616	10.95
7	A'	643	614	0.27
8	A'	522	499	2.71
9	A'	512	489	109.09
10	A'	436	417	22.29
11	A'	331	316	1.63
12	A'	300	287	3.18
13	A'	292	279	2.88
14	A'	249	238	1.62
15	A'	173	165	1.07
16	A"	1337	1276	187.67
17	A"	944	901	203.43
18	A"	520	496	2.07
19	A"	438	418	22.21
20	A"	366	349	0.07
21	A"	327	312	3.01
22	A"	280	268	4.11
23	A"	182	174	0.81
24	A"	10i	9i	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.613	0.000
C2	-0.360	1.253	0.000
F3	-1.711	1.317	0.000
F4	0.153	1.821	1.112
F5	0.153	1.821	-1.112
F6	-1.421	-1.167	0.000
F7	0.153	-0.636	-1.680
F8	1.762	-0.082	0.000
F9	0.153	-0.636	1.680
F10	0.708	-2.184	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9376	2.6897	2.6766	2.6766	1.6774	1.6806	1.6859	1.6806	1.6628
C2	1.9376		1.3519	1.3508	1.3508	2.6416	2.5801	2.5077	2.5801	3.5987
F3	2.6897	1.3519		2.2287	2.2287	2.5006	3.1806	3.7445	3.1806	4.2551
F4	2.6766	1.3508	2.2287		2.2246	3.5560	3.7203	2.7294	2.5227	4.1937
F5	2.6766	1.3508	2.2287	2.2246		3.5560	2.5227	2.7294	3.7203	4.1937
F6	1.6774	2.6416	2.5006	3.5560	3.5560		2.3631	3.3632	2.3631	2.3593
F7	1.6806	2.5801	3.1806	3.7203	2.5227	2.3631		2.3917	3.3609	2.3506
F8	1.6859	2.5077	3.7445	2.7294	2.7294	3.3632	2.3917		2.3917	2.3516
F9	1.6806	2.5801	3.1806	2.5227	3.7203	2.3631	3.3609	2.3917		2.3506
F10	1.6628	3.5987	4.2551	4.1937	4.1937	2.3593	2.3506	2.3516	2.3506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.385	S1	C2	F4	107.626
S1	C2	F5	107.626	C2	S1	D6	93.618
C2	S1	D7	90.687	C2	S1	F8	87.296
C2	S1	F9	90.687	C2	S1	F10	176.509
F3	C2	F4	111.095	F3	C2	F5	111.095
F4	C2	F5	110.854	D6	S1	D7	89.452
D6	S1	F8	179.086	D6	S1	F9	89.452
D6	S1	F10	89.874	D7	S1	F8	90.537
D7	S1	F9	178.294	D7	S1	F10	89.345
F8	S1	F9	90.537	F8	S1	F10	89.212
F9	S1	F10	89.345

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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