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	hartrees
Energy at 0K	-349.735485
Energy at 298.15K	-349.737151
HF Energy	-349.735485
Nuclear repulsion energy	129.094941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1150	1098	6.17
2	A	762	727	60.44
3	A	517	494	6.71
4	A	227	217	0.21
5	B	831	793	122.46
6	B	621	593	36.78

Atom	x (Å)	y (Å)	z (Å)
F1	0.568	1.312	-0.476
O2	0.568	0.270	0.536
O3	-0.568	-0.270	0.536
F4	-0.568	-1.312	-0.476

	F1	O2	O3	F4
F1		1.4526	2.1946	2.8593
O2	1.4526		1.2579	2.1946
O3	2.1946	1.2579		1.4526
F4	2.8593	2.1946	1.4526

Number	Element	Mulliken
1	F	-0.160
2	O	0.160
3	O	0.160
4	F	-0.160

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.728	0.728
CHELPG
AIM
ESP

	x	y	z
x	2.197	0.936	0.000
y	0.936	3.451	0.000
z	0.000	0.000	2.287

<r²>	63.976
(<r²>)^1/2	7.998