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	hartrees
Energy at 0K	-1234.893058
Energy at 298.15K	-1234.897690
HF Energy	-1234.893058
Nuclear repulsion energy	895.208067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1212	1206	233.75
2	A'	1071	1065	153.43
3	A'	828	824	252.44
4	A'	818	813	230.36
5	A'	714	710	106.62
6	A'	597	593	0.20
7	A'	560	557	0.49
8	A'	552	549	37.78
9	A'	544	541	0.82
10	A'	505	503	3.92
11	A'	377	375	0.76
12	A'	327	325	0.12
13	A'	287	286	1.38
14	A'	280	278	0.96
15	A'	192	190	0.42
16	A"	1210	1204	228.83
17	A"	828	824	252.64
18	A"	541	538	0.06
19	A"	506	503	3.99
20	A"	437	434	0.00
21	A"	378	376	0.85
22	A"	295	294	0.36
23	A"	204	203	0.32
24	A"	21	21	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.633	0.000
C2	-0.350	1.263	0.000
F3	-1.678	1.375	0.000
F4	0.158	1.836	1.090
F5	0.158	1.836	-1.090
F6	-1.384	-1.134	0.000
F7	0.158	-0.654	-1.628
F8	1.724	-0.156	0.000
F9	0.158	-0.654	1.628
F10	0.649	-2.164	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9633	2.7236	2.6984	2.6984	1.6251	1.6284	1.6323	1.6284	1.6072
C2	1.9633		1.3323	1.3326	1.3326	2.6099	2.5661	2.5126	2.5661	3.5697
F3	2.7236	1.3323		2.1844	2.1844	2.5266	3.1848	3.7301	3.1848	4.2361
F4	2.6984	1.3326	2.1844		2.1807	3.5192	3.6867	2.7578	2.5475	4.1749
F5	2.6984	1.3326	2.1844	2.1807		3.5192	2.5475	2.7578	3.6867	4.1749
F6	1.6251	2.6099	2.5266	3.5192	3.5192		2.2932	3.2573	2.2932	2.2789
F7	1.6284	2.5661	3.1848	3.6867	2.5475	2.2932		2.3128	3.2566	2.2742
F8	1.6323	2.5126	3.7301	2.7578	2.7578	3.2573	2.3128		2.3128	2.2776
F9	1.6284	2.5661	3.1848	2.5475	3.6867	2.2932	3.2566	2.3128		2.2742
F10	1.6072	3.5697	4.2361	4.1749	4.1749	2.2789	2.2742	2.2776	2.2742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.990	S1	C2	F4	108.391
S1	C2	F5	108.391	C2	S1	D6	92.836
C2	S1	D7	90.704	C2	S1	F8	88.157
C2	S1	F9	90.704	C2	S1	F10	177.500
F3	C2	F4	110.109	F3	C2	F5	110.109
F4	C2	F5	109.810	D6	S1	D7	89.633
D6	S1	F8	179.007	D6	S1	F9	89.633
D6	S1	F10	89.663	D7	S1	F8	90.355
D7	S1	F9	178.442	D7	S1	F10	89.311
F8	S1	F9	90.355	F8	S1	F10	89.343
F9	S1	F10	89.311

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.438
2	C	0.064
3	F	0.001
4	F	-0.001
5	F	-0.001
6	F	-0.115
7	F	-0.122
8	F	-0.127
9	F	-0.122
10	F	-0.015

	x	y	z	Total
	-0.339	0.963	0.000	1.021
CHELPG
AIM
ESP

	x	y	z
x	6.134	-0.255	0.000
y	-0.255	7.111	0.000
z	0.000	0.000	6.065

<r²>	335.236
(<r²>)^1/2	18.309

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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