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	hartrees
Energy at 0K	-349.803787
Energy at 298.15K	-349.805343
HF Energy	-349.803787
Nuclear repulsion energy	126.204617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1123	1079	11.00
2	A	732	704	58.77
3	A	481	463	7.10
4	A	212	204	0.32
5	B	789	758	123.09
6	B	576	553	33.15

Atom	x (Å)	y (Å)	z (Å)
F1	0.570	1.357	-0.486
O2	0.570	0.275	0.547
O3	-0.570	-0.275	0.547
F4	-0.570	-1.357	-0.486

	F1	O2	O3	F4
F1		1.4960	2.2435	2.9447
O2	1.4960		1.2662	2.2435
O3	2.2435	1.2662		1.4960
F4	2.9447	2.2435	1.4960

Number	Element	Mulliken
1	F	-0.156
2	O	0.156
3	O	0.156
4	F	-0.156

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3LYP/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	0.856	0.856
CHELPG
AIM
ESP

	x	y	z
x	1.947	1.074	0.000
y	1.074	3.464	0.000
z	0.000	0.000	2.075

<r²>	66.759
(<r²>)^1/2	8.171