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	hartrees
Energy at 0K	-348.201997
Energy at 298.15K	-348.203535
HF Energy	-348.201997
Nuclear repulsion energy	125.823275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1331	1306	36.50
2	A	764	749	49.67
3	A	479	470	8.09
4	A	203	199	0.60
5	B	750	736	161.57
6	B	557	547	38.75

Atom	x (Å)	y (Å)	z (Å)
F1	0.541	1.399	-0.489
O2	0.541	0.283	0.550
O3	-0.541	-0.283	0.550
F4	-0.541	-1.399	-0.489

	F1	O2	O3	F4
F1		1.5253	2.2533	2.9998
O2	1.5253		1.2201	2.2533
O3	2.2533	1.2201		1.5253
F4	2.9998	2.2533	1.5253

Number	Element	Mulliken
1	F	-0.167
2	O	0.167
3	O	0.167
4	F	-0.167

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: LSDA/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	1.103	1.103
CHELPG
AIM
ESP

	x	y	z
x	1.945	1.167	0.000
y	1.167	3.747	0.000
z	0.000	0.000	2.070

<r²>	67.970
(<r²>)^1/2	8.244