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	hartrees
Energy at 0K	-1223.823219
Energy at 298.15K
HF Energy	-1223.823219
Nuclear repulsion energy	920.867762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1311	1289	233.26
2	A'	1190	1171	62.74
3	A'	1028	1011	231.46
4	A'	974	958	326.01
5	A'	731	719	3.02
6	A'	722	710	21.66
7	A'	702	691	0.11
8	A'	595	585	90.94
9	A'	544	535	4.28
10	A'	514	505	14.08
11	A'	390	384	3.88
12	A'	345	340	0.26
13	A'	339	333	0.12
14	A'	291	287	0.53
15	A'	203	200	1.15
16	A"	1307	1286	225.89
17	A"	1030	1013	233.09
18	A"	545	536	4.78
19	A"	514	506	13.49
20	A"	452	445	0.05
21	A"	390	384	4.27
22	A"	303	298	0.68
23	A"	216	212	1.05
24	A"	28i	27i	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.162	-0.594	0.000
C2	-0.339	1.161	0.000
F3	-1.681	1.257	0.000
F4	0.156	1.761	1.098
F5	0.156	1.761	-1.098
F6	-1.340	-1.096	0.000
F7	0.156	-0.605	-1.587
F8	1.675	-0.103	0.000
F9	0.156	-0.605	1.587
F10	0.661	-2.088	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8253	2.6127	2.5982	2.5982	1.5833	1.5866	1.5911	1.5866	1.5747
C2	1.8253		1.3453	1.3457	1.3457	2.4684	2.4254	2.3783	2.4254	3.3991
F3	2.6127	1.3453		2.1986	2.1986	2.3777	3.0597	3.6218	3.0597	4.0836
F4	2.5982	1.3457	2.1986		2.1964	3.4059	3.5785	2.6433	2.4159	4.0336
F5	2.5982	1.3457	2.1986	2.1964		3.4059	2.4159	2.6433	3.5785	4.0336
F6	1.5833	2.4684	2.3777	3.4059	3.4059		2.2347	3.1744	2.2347	2.2332
F7	1.5866	2.4254	3.0597	3.5785	2.4159	2.2347		2.2537	3.1731	2.2292
F8	1.5911	2.3783	3.6218	2.6433	2.6433	3.1744	2.2537		2.2537	2.2290
F9	1.5866	2.4254	3.0597	2.4159	3.5785	2.2347	3.1731	2.2537		2.2292
F10	1.5747	3.3991	4.0836	4.0336	4.0336	2.2332	2.2292	2.2290	2.2292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.058	S1	C2	F4	109.108
S1	C2	F5	109.108	C2	S1	D6	92.522
C2	S1	D7	90.332	C2	S1	F8	87.959
C2	S1	F9	90.332	C2	S1	F10	177.469
F3	C2	F4	109.578	F3	C2	F5	109.578
F4	C2	F5	109.394	D6	S1	D7	89.653
D6	S1	F8	179.519	D6	S1	F9	89.653
D6	S1	F10	90.009	D7	S1	F8	90.344
D7	S1	F9	179.061	D7	S1	F10	89.683
F8	S1	F9	90.344	F8	S1	F10	89.510
F9	S1	F10	89.683

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

using model chemistry: LSDA/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	1.452
2	C	0.376
3	F	-0.209
4	F	-0.209
5	F	-0.209
6	F	-0.241
7	F	-0.245
8	F	-0.247
9	F	-0.245
10	F	-0.222

	x	y	z	Total
	-0.202	0.385	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	4.059	-0.050	0.000
y	-0.050	4.251	0.000
z	0.000	0.000	4.042

<r²>	316.138
(<r²>)^1/2	17.780

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

using model chemistry: LSDA/3-21G

States and conformations

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