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	hartrees
Energy at 0K	-349.443807
Energy at 298.15K	-349.445085
HF Energy	-349.443807
Nuclear repulsion energy	118.084076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1045	1030	22.53
2	A	679	670	35.92
3	A	409	403	3.04
4	A	172	169	1.02
5	B	689	679	109.63
6	B	465	459	12.38

Atom	x (Å)	y (Å)	z (Å)
F1	0.566	1.514	-0.513
O2	0.566	0.306	0.577
O3	-0.566	-0.306	0.577
F4	-0.566	-1.514	-0.513

	F1	O2	O3	F4
F1		1.6274	2.4049	3.2334
O2	1.6274		1.2869	2.4049
O3	2.4049	1.2869		1.6274
F4	3.2334	2.4049	1.6274

Number	Element	Mulliken
1	F	-0.138
2	O	0.138
3	O	0.138
4	F	-0.138

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: PBEPBE/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	1.173	1.173
CHELPG
AIM
ESP

	x	y	z
x	1.759	1.523	0.000
y	1.523	4.282	0.000
z	0.000	0.000	1.918

<r²>	76.468
(<r²>)^1/2	8.745