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	hartrees
Energy at 0K	-1234.186400
Energy at 298.15K	-1234.189881
HF Energy	-1234.186400
Nuclear repulsion energy	853.512201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1283	1229	207.18
2	A'	1024	980	298.31
3	A'	846	810	206.17
4	A'	787	754	110.62
5	A'	690	661	138.30
6	A'	572	548	7.48
7	A'	556	532	0.04
8	A'	506	485	3.12
9	A'	448	429	62.98
10	A'	375	359	12.44
11	A'	294	281	0.22
12	A'	259	248	3.92
13	A'	253	242	9.02
14	A'	219	209	1.07
15	A'	148	142	0.54
16	A"	1282	1227	202.07
17	A"	846	810	206.78
18	A"	504	482	3.16
19	A"	376	360	12.30
20	A"	310	297	0.03
21	A"	290	277	0.38
22	A"	249	238	3.79
23	A"	159	153	0.28
24	A"	14	14	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.627	0.000
C2	-0.370	1.325	0.000
F3	-1.716	1.393	0.000
F4	0.155	1.876	1.113
F5	0.155	1.876	-1.113
F6	-1.490	-1.204	0.000
F7	0.155	-0.667	-1.751
F8	1.837	-0.105	0.000
F9	0.155	-0.667	1.751
F10	0.711	-2.271	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		2.0222	2.7576	2.7384	2.7384	1.7495	1.7515	1.7547	1.7515	1.7341
C2	2.0222		1.3485	1.3480	1.3480	2.7661	2.7031	2.6291	2.7031	3.7547
F3	2.7576	1.3485		2.2298	2.2298	2.6073	3.2879	3.8560	3.2879	4.3954
F4	2.7384	1.3480	2.2298		2.2261	3.6646	3.8296	2.8268	2.6210	4.3293
F5	2.7384	1.3480	2.2298	2.2261		3.6646	2.6210	2.8268	3.8296	4.3293
F6	1.7495	2.7661	2.6073	3.6646	3.6646		2.4619	3.5036	2.4619	2.4463
F7	1.7515	2.7031	3.2879	3.8296	2.6210	2.4619		2.4919	3.5020	2.4392
F8	1.7547	2.6291	3.8560	2.8268	2.8268	3.5036	2.4919		2.4919	2.4408
F9	1.7515	2.7031	3.2879	2.6210	3.8296	2.4619	3.5020	2.4919		2.4392
F10	1.7341	3.7547	4.3954	4.3293	4.3293	2.4463	2.4392	2.4408	2.4392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	108.128	S1	C2	F4	106.989
S1	C2	F5	106.989	C2	S1	D6	94.065
C2	S1	D7	91.212	C2	S1	F8	87.932
C2	S1	F9	91.212	C2	S1	F10	176.722
F3	C2	F4	111.572	F3	C2	F5	111.572
F4	C2	F5	111.320	D6	S1	D7	89.370
D6	S1	F8	178.003	D6	S1	F9	89.370
D6	S1	F10	89.213	D7	S1	F8	90.589
D7	S1	F9	177.341	D7	S1	F10	88.821
F8	S1	F9	90.589	F8	S1	F10	88.790
F9	S1	F10	88.821

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

using model chemistry: B3PW91/6-31G

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	1.678
2	C	0.568
3	F	-0.196
4	F	-0.193
5	F	-0.193
6	F	-0.338
7	F	-0.342
8	F	-0.345
9	F	-0.342
10	F	-0.296

	x	y	z	Total
	-0.824	2.512	0.000	2.644
CHELPG
AIM
ESP

	x	y	z
x	6.025	-0.171	0.000
y	-0.171	6.927	0.000
z	0.000	0.000	5.995

<r²>	364.558
(<r²>)^1/2	19.093

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

using model chemistry: B3PW91/6-31G

States and conformations

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