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	hartrees
Energy at 0K	-1230.149401
Energy at 298.15K	-1230.154340
HF Energy	-1230.149401
Nuclear repulsion energy	905.811688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1310	1296	290.10
2	A'	1149	1136	145.79
3	A'	931	921	297.75
4	A'	900	890	287.30
5	A'	749	741	82.46
6	A'	660	653	2.29
7	A'	635	628	0.07
8	A'	573	567	63.71
9	A'	558	552	0.59
10	A'	505	500	11.71
11	A'	378	374	1.28
12	A'	334	330	0.33
13	A'	309	305	2.15
14	A'	286	283	0.50
15	A'	194	192	0.70
16	A"	1308	1293	283.89
17	A"	931	921	297.80
18	A"	556	550	0.01
19	A"	506	500	11.50
20	A"	432	427	0.02
21	A"	379	375	1.55
22	A"	302	298	0.74
23	A"	210	208	0.51
24	A"	20	19	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.158	-0.607	0.000
C2	-0.345	1.224	0.000
F3	-1.655	1.326	0.000
F4	0.156	1.787	1.077
F5	0.156	1.787	-1.077
F6	-1.385	-1.116	0.000
F7	0.156	-0.629	-1.626
F8	1.714	-0.124	0.000
F9	0.156	-0.629	1.626
F10	0.651	-2.137	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8993	2.6508	2.6251	2.6251	1.6238	1.6265	1.6298	1.6265	1.6073
C2	1.8993		1.3141	1.3144	1.3144	2.5606	2.5164	2.4611	2.5164	3.5057
F3	2.6508	1.3141		2.1572	2.1572	2.4575	3.1229	3.6681	3.1229	4.1612
F4	2.6251	1.3144	2.1572		2.1533	3.4584	3.6255	2.6898	2.4780	4.0988
F5	2.6251	1.3144	2.1572	2.1533		3.4584	2.4780	2.6898	3.6255	4.0988
F6	1.6238	2.5606	2.4575	3.4584	3.4584		2.2926	3.2535	2.2926	2.2774
F7	1.6265	2.5164	3.1229	3.6255	2.4780	2.2926		2.3081	3.2527	2.2721
F8	1.6298	2.4611	3.6681	2.6898	2.6898	3.2535	2.3081		2.3081	2.2766
F9	1.6265	2.5164	3.1229	2.4780	3.6255	2.2926	3.2527	2.3081		2.2721
F10	1.6073	3.5057	4.1612	4.0988	4.0988	2.2774	2.2721	2.2766	2.2721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	109.820	S1	C2	F4	108.166
S1	C2	F5	108.166	C2	S1	D6	92.903
C2	S1	D7	90.736	C2	S1	F8	88.088
C2	S1	F9	90.736	C2	S1	F10	177.467
F3	C2	F4	110.316	F3	C2	F5	110.316
F4	C2	F5	110.002	D6	S1	D7	89.714
D6	S1	F8	179.009	D6	S1	F9	89.714
D6	S1	F10	89.630	D7	S1	F8	90.274
D7	S1	F9	178.445	D7	S1	F10	89.275
F8	S1	F9	90.274	F8	S1	F10	89.379
F9	S1	F10	89.275

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

using model chemistry: LSDA/cc-pVDZ

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	1.000
2	C	0.209
3	F	-0.052
4	F	-0.054
5	F	-0.054
6	F	-0.215
7	F	-0.218
8	F	-0.220
9	F	-0.218
10	F	-0.180

	x	y	z	Total
	-0.419	1.154	0.000	1.228
CHELPG
AIM
ESP

	x	y	z
x	5.047	-0.135	0.000
y	-0.135	5.597	0.000
z	0.000	0.000	5.009

<r²>	326.578
(<r²>)^1/2	18.071

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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