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	hartrees
Energy at 0K	-78.664860
Energy at 298.15K	-78.666563
HF Energy	-78.664860
Nuclear repulsion energy	74.396288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1104	995	23.40
2	A	1060	956	6.29
3	A	485	437	0.89
4	A	189	171	0.96
5	B	1078	971	62.54
6	B	625	563	12.42

Atom	x (Å)	y (Å)	z (Å)
F1	0.632	1.274	-0.468
O2	0.632	0.270	0.526
O3	-0.632	-0.270	0.526
F4	-0.632	-1.274	-0.468

	F1	O2	O3	F4
F1		1.4124	2.2289	2.8439
O2	1.4124		1.3740	2.2289
O3	2.2289	1.3740		1.4124
F4	2.8439	2.2289	1.4124

Number	Element	Mulliken
1	F	-0.126
2	O	0.126
3	O	0.126
4	F	-0.126

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/CEP-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	0.538	0.538
CHELPG
AIM
ESP

	x	y	z
x	1.775	1.092	0.000
y	1.092	3.151	0.000
z	0.000	0.000	1.980

<r²>	53.438
(<r²>)^1/2	7.310