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	hartrees
Energy at 0K	-347.619510
Energy at 298.15K	-347.620838
HF Energy	-347.619510
Nuclear repulsion energy	118.629634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	945	901	0.00
2	A	754	719	29.68
3	A	386	368	0.16
4	A	179	170	0.59
5	B	842	802	92.35
6	B	455	434	6.29

Atom	x (Å)	y (Å)	z (Å)
F1	0.632	1.445	-0.494
O2	0.632	0.310	0.556
O3	-0.632	-0.310	0.556
F4	-0.632	-1.445	-0.494

	F1	O2	O3	F4
F1		1.5461	2.4043	3.1546
O2	1.5461		1.4075	2.4043
O3	2.4043	1.4075		1.5461
F4	3.1546	2.4043	1.5461

Number	Element	Mulliken
1	F	-0.082
2	O	0.082
3	O	0.082
4	F	-0.082

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: PBEPBE/3-21G*

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	0.566	0.566
CHELPG
AIM
ESP

	x	y	z
x	1.690	1.414	0.000
y	1.414	3.340	0.000
z	0.000	0.000	1.524

<r²>	74.079
(<r²>)^1/2	8.607