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	hartrees
Energy at 0K	-1225.317590
Energy at 298.15K
HF Energy	-1224.128921
Nuclear repulsion energy	881.376410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1338	1277	194.72
2	A'	1129	1078	207.15
3	A'	943	900	202.67
4	A'	883	843	239.40
5	A'	712	680	47.76
6	A'	645	616	10.98
7	A'	644	615	0.31
8	A'	523	499	2.73
9	A'	513	489	109.40
10	A'	437	417	22.34
11	A'	332	317	1.67
12	A'	301	287	3.16
13	A'	292	279	2.83
14	A'	250	238	1.62
15	A'	173	166	1.08
16	A"	1337	1277	187.75
17	A"	944	902	203.54
18	A"	520	497	2.06
19	A"	439	419	22.26
20	A"	366	349	0.07
21	A"	327	312	3.05
22	A"	280	268	4.09
23	A"	183	174	0.82
24	A"	10i	9i	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.613	0.000
C2	-0.360	1.252	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	-2.183	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9373	2.6893	2.6762	2.6762	1.6769	1.6802	1.6855	1.6802	1.6623
C2	1.9373		1.3517	1.3507	1.3507	2.6411	2.5795	2.5070	2.5795	3.5979
F3	2.6893	1.3517		2.2284	2.2284	2.5003	3.1800	3.7438	3.1800	4.2544
F4	2.6762	1.3507	2.2284		2.2243	3.5554	3.7196	2.7287	2.5222	4.1928
F5	2.6762	1.3507	2.2284	2.2243		3.5554	2.5222	2.7287	3.7196	4.1928
F6	1.6769	2.6411	2.5003	3.5554	3.5554		2.3625	3.3623	2.3625	2.3587
F7	1.6802	2.5795	3.1800	3.7196	2.5222	2.3625		2.3910	3.3600	2.3500
F8	1.6855	2.5070	3.7438	2.7287	2.7287	3.3623	2.3910		2.3910	2.3510
F9	1.6802	2.5795	3.1800	2.5222	3.7196	2.3625	3.3600	2.3910		2.3500
F10	1.6623	3.5979	4.2544	4.1928	4.1928	2.3587	2.3500	2.3510	2.3500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.388	S1	C2	F4	107.623
S1	C2	F5	107.623	C2	S1	D6	93.619
C2	S1	D7	90.686	C2	S1	F8	87.289
C2	S1	F9	90.686	C2	S1	F10	176.504
F3	C2	F4	111.096	F3	C2	F5	111.096
F4	C2	F5	110.854	D6	S1	D7	89.452
D6	S1	F8	179.091	D6	S1	F9	89.452
D6	S1	F10	89.877	D7	S1	F8	90.538
D7	S1	F9	178.296	D7	S1	F10	89.347
F8	S1	F9	90.538	F8	S1	F10	89.215
F9	S1	F10	89.347

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

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

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