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	hartrees
Energy at 0K	-349.821753
Energy at 298.15K	-349.823130
HF Energy	-349.821753
Nuclear repulsion energy	121.879193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1369	1348	75.03
2	A	684	674	38.00
3	A	427	421	18.22
4	A	197	194	0.81
5	B	643	634	128.46
6	B	485	478	89.91

Atom	x (Å)	y (Å)	z (Å)
F1	0.519	1.501	-0.503
O2	0.519	0.290	0.565
O3	-0.519	-0.290	0.565
F4	-0.519	-1.501	-0.503

	F1	O2	O3	F4
F1		1.6149	2.3291	3.1763
O2	1.6149		1.1892	2.3291
O3	2.3291	1.1892		1.6149
F4	3.1763	2.3291	1.6149

Number	Element	Mulliken
1	F	-0.257
2	O	0.257
3	O	0.257
4	F	-0.257

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B97D3/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	1.840	1.840
CHELPG
AIM
ESP

	x	y	z
x	2.874	1.373	0.000
y	1.373	5.721	0.000
z	0.000	0.000	3.154

<r²>	73.800
(<r²>)^1/2	8.591