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	hartrees
Energy at 0K	-206.191572
Energy at 298.15K	-206.197431
HF Energy	-206.191572
Nuclear repulsion energy	434.625185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1432	1293	340.03
2	A'	1321	1193	133.10
3	A'	1012	914	404.91
4	A'	974	880	419.02
5	A'	826	746	91.32
6	A'	755	682	17.13
7	A'	692	625	0.12
8	A'	657	593	87.05
9	A'	634	573	5.12
10	A'	597	539	17.10
11	A'	455	411	2.69
12	A'	393	355	0.13
13	A'	354	319	0.80
14	A'	339	306	0.50
15	A'	228	206	1.36
16	A"	1426	1288	334.12
17	A"	1013	915	403.89
18	A"	633	572	6.28
19	A"	596	538	15.86
20	A"	527	476	0.03
21	A"	456	412	3.02
22	A"	355	321	0.45
23	A"	240	217	1.20
24	A"	7	6	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.613	0.000
C2	-0.338	1.212	0.000
F3	-1.638	1.340	0.000
F4	0.154	1.793	1.064
F5	0.154	1.793	-1.064
F6	-1.336	-1.102	0.000
F7	0.154	-0.639	-1.574
F8	1.669	-0.159	0.000
F9	0.154	-0.639	1.574
F10	0.631	-2.105	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8908	2.6537	2.6300	2.6300	1.5722	1.5745	1.5775	1.5745	1.5653
C2	1.8908		1.3070	1.3081	1.3081	2.5203	2.4794	2.4306	2.4794	3.4554
F3	2.6537	1.3070		2.1331	2.1331	2.4614	3.1002	3.6316	3.1002	4.1255
F4	2.6300	1.3081	2.1331		2.1278	3.4253	3.5881	2.6901	2.4849	4.0681
F5	2.6300	1.3081	2.1331	2.1278		3.4253	2.4849	2.6901	3.5881	4.0681
F6	1.5722	2.5203	2.4614	3.4253	3.4253		2.2165	3.1494	2.2165	2.2075
F7	1.5745	2.4794	3.1002	3.5881	2.4849	2.2165		2.2369	3.1485	2.2030
F8	1.5775	2.4306	3.6316	2.6901	2.6901	3.1494	2.2369		2.2369	2.2052
F9	1.5745	2.4794	3.1002	2.4849	3.5881	2.2165	3.1485	2.2369		2.2030
F10	1.5653	3.4554	4.1255	4.0681	4.0681	2.2075	2.2030	2.2052	2.2030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.846	S1	C2	F4	109.249
S1	C2	F5	109.249	C2	S1	D6	92.943
C2	S1	D7	90.900	C2	S1	F8	88.505
C2	S1	F9	90.900	C2	S1	F10	177.626
F3	C2	F4	109.311	F3	C2	F5	109.311
F4	C2	F5	108.844	D6	S1	D7	89.561
D6	S1	F8	178.552	D6	S1	F9	89.561
D6	S1	F10	89.431	D7	S1	F8	90.417
D7	S1	F9	178.036	D7	S1	F10	89.117
F8	S1	F9	90.417	F8	S1	F10	89.121
F9	S1	F10	89.117

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

using model chemistry: HF/CEP-121G*

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	1.477
2	C	0.696
3	F	-0.217
4	F	-0.222
5	F	-0.222
6	F	-0.306
7	F	-0.311
8	F	-0.320
9	F	-0.311
10	F	-0.265

	x	y	z	Total
	-0.282	0.606	0.000	0.668
CHELPG
AIM
ESP

	x	y	z
x	4.886	-0.094	0.000
y	-0.094	5.296	0.000
z	0.000	0.000	4.860

<r²>	253.387
(<r²>)^1/2	15.918

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

using model chemistry: HF/CEP-121G*

States and conformations

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