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	hartrees
Energy at 0K	-1228.185725
Energy at 298.15K
HF Energy	-1228.185725
Nuclear repulsion energy	858.991406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1245	1238	177.46
2	A'	1009	1004	242.42
3	A'	814	809	171.64
4	A'	769	765	130.93
5	A'	661	657	76.15
6	A'	548	545	0.20
7	A'	545	542	19.47
8	A'	487	484	2.07
9	A'	433	430	47.57
10	A'	366	364	8.34
11	A'	279	277	0.42
12	A'	245	243	3.91
13	A'	240	238	3.12
14	A'	205	204	0.97
15	A'	140	139	0.40
16	A"	1248	1241	171.53
17	A"	815	811	173.08
18	A"	486	483	2.14
19	A"	368	366	8.61
20	A"	306	305	0.01
21	A"	275	274	0.56
22	A"	236	235	2.87
23	A"	144	143	0.40
24	A"	28i	28i	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.167	-0.636	0.000
C2	-0.366	1.304	0.000
F3	-1.726	1.351	0.000
F4	0.154	1.864	1.124
F5	0.154	1.864	-1.124
F6	-1.475	-1.187	0.000
F7	0.154	-0.647	-1.735
F8	1.817	-0.084	0.000
F9	0.154	-0.647	1.735
F10	0.717	-2.252	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0121	2.7439	2.7405	2.7405	1.7315	1.7350	1.7404	1.7350	1.7077
C2	2.0121		1.3604	1.3586	1.3586	2.7270	2.6627	2.5875	2.6627	3.7181
F3	2.7439	1.3604		2.2490	2.2490	2.5506	3.2460	3.8227	3.2460	4.3534
F4	2.7405	1.3586	2.2490		2.2473	3.6362	3.8050	2.7971	2.5845	4.3038
F5	2.7405	1.3586	2.2490	2.2473		3.6362	2.5845	2.7971	3.8050	4.3038
F6	1.7315	2.7270	2.5506	3.6362	3.6362		2.4398	3.4720	2.4398	2.4367
F7	1.7350	2.6627	3.2460	3.8050	2.5845	2.4398		2.4689	3.4699	2.4297
F8	1.7404	2.5875	3.8227	2.7971	2.7971	3.4720	2.4689		2.4689	2.4317
F9	1.7350	2.6627	3.2460	2.5845	3.8050	2.4398	3.4699	2.4689		2.4297
F10	1.7077	3.7181	4.3534	4.3038	4.3038	2.4367	2.4297	2.4317	2.4297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	107.323	S1	C2	F4	107.197
S1	C2	F5	107.197	C2	S1	D6	93.210
C2	S1	D7	90.257	C2	S1	F8	86.872
C2	S1	F9	90.257	C2	S1	F10	176.563
F3	C2	F4	111.611	F3	C2	F5	111.611
F4	C2	F5	111.602	D6	S1	D7	89.468
D6	S1	F8	179.918	D6	S1	F9	89.468
D6	S1	F10	90.227	D7	S1	F8	90.531
D7	S1	F9	178.844	D7	S1	F10	89.775
F8	S1	F9	90.531	F8	S1	F10	89.691
F9	S1	F10	89.775

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	S	1.558
2	C	0.465
3	F	-0.191
4	F	-0.188
5	F	-0.188
6	F	-0.293
7	F	-0.298
8	F	-0.302
9	F	-0.298
10	F	-0.263

	x	y	z	Total
	-0.643	1.908	0.000	2.014
CHELPG
AIM
ESP

	x	y	z
x	5.371	-0.220	0.000
y	-0.220	6.422	0.000
z	0.000	0.000	5.331

<r²>	357.949
(<r²>)^1/2	18.920

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

using model chemistry: BLYP/3-21G

States and conformations

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