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	hartrees
Energy at 0K	-348.234852
Energy at 298.15K	-348.236722
HF Energy	-348.234852
Nuclear repulsion energy	132.933396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1167	1055	0.97
2	A	1128	1020	45.31
3	A	560	506	0.13
4	A	221	199	0.58
5	B	1117	1010	87.35
6	B	706	638	11.15

Atom	x (Å)	y (Å)	z (Å)
F1	0.600	1.226	-0.455
O2	0.600	0.256	0.512
O3	-0.600	-0.256	0.512
F4	-0.600	-1.226	-0.455

	F1	O2	O3	F4
F1		1.3694	2.1383	2.7299
O2	1.3694		1.3052	2.1383
O3	2.1383	1.3052		1.3694
F4	2.7299	2.1383	1.3694

Number	Element	Mulliken
1	F	-0.127
2	O	0.127
3	O	0.127
4	F	-0.127

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/6-31+G**

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	0.592	0.592
CHELPG
AIM
ESP

	x	y	z
x	2.072	0.731	0.000
y	0.731	3.094	0.000
z	0.000	0.000	2.265

<r²>	60.874
(<r²>)^1/2	7.802