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	hartrees
Energy at 0K	-349.824341
Energy at 298.15K	-349.826091
HF Energy	-349.824341
Nuclear repulsion energy	130.244366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1100	1051	0.00
2	A	847	809	65.87
3	A	532	509	0.95
4	A	229	219	0.32
5	B	930	889	122.59
6	B	645	616	20.42

Atom	x (Å)	y (Å)	z (Å)
F1	0.598	1.275	-0.461
O2	0.598	0.274	0.518
O3	-0.598	-0.274	0.518
F4	-0.598	-1.275	-0.461

	F1	O2	O3	F4
F1		1.3997	2.1884	2.8160
O2	1.3997		1.3160	2.1884
O3	2.1884	1.3160		1.3997
F4	2.8160	2.1884	1.3997

Number	Element	Mulliken
1	F	-0.145
2	O	0.145
3	O	0.145
4	F	-0.145

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: M06-2X/aug-cc-pVTZ

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	0.741	0.741
CHELPG
AIM
ESP

	x	y	z
x	2.600	0.839	0.000
y	0.839	3.727	0.000
z	0.000	0.000	2.724

<r²>	63.127
(<r²>)^1/2	7.945