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	hartrees
Energy at 0K	-349.512707
Energy at 298.15K	-349.514122
HF Energy	-349.512707
Nuclear repulsion energy	122.707283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1283	1265	41.21
2	A	713	703	39.80
3	A	444	437	9.07
4	A	192	189	0.60
5	B	696	686	134.13
6	B	513	506	41.65

Atom	x (Å)	y (Å)	z (Å)
F1	0.542	1.454	-0.499
O2	0.542	0.291	0.561
O3	-0.542	-0.291	0.561
F4	-0.542	-1.454	-0.499

	F1	O2	O3	F4
F1		1.5739	2.3119	3.1037
O2	1.5739		1.2306	2.3119
O3	2.3119	1.2306		1.5739
F4	3.1037	2.3119	1.5739

Number	Element	Mulliken
1	F	-0.172
2	O	0.172
3	O	0.172
4	F	-0.172

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: PBEPBE/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	1.226	1.226
CHELPG
AIM
ESP

	x	y	z
x	1.992	1.262	0.000
y	1.262	4.110	0.000
z	0.000	0.000	2.160

<r²>	71.310
(<r²>)^1/2	8.445