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	hartrees
Energy at 0K	-349.858816
Energy at 298.15K	-349.860464
HF Energy	-349.858816
Nuclear repulsion energy	128.188588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1168	1121	13.50
2	A	737	707	75.68
3	A	503	482	15.91
4	A	237	227	0.26
5	B	798	765	151.33
6	B	602	578	56.80

Atom	x (Å)	y (Å)	z (Å)
F1	0.557	1.345	-0.476
O2	0.557	0.272	0.536
O3	-0.557	-0.272	0.536
F4	-0.557	-1.345	-0.476

	F1	O2	O3	F4
F1		1.4747	2.2094	2.9116
O2	1.4747		1.2403	2.2094
O3	2.2094	1.2403		1.4747
F4	2.9116	2.2094	1.4747

Number	Element	Mulliken
1	F	-0.146
2	O	0.146
3	O	0.146
4	F	-0.146

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: mPW1PW91/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	1.035	1.035
CHELPG
AIM
ESP

	x	y	z
x	2.004	1.068	0.000
y	1.068	3.618	0.000
z	0.000	0.000	2.191

<r²>	65.550
(<r²>)^1/2	8.096