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	hartrees
Energy at 0K	-347.617416
Energy at 298.15K	-347.618865
HF Energy	-347.617416
Nuclear repulsion energy	122.168182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	999	962	6.60
2	A	848	817	10.65
3	A	400	386	0.07
4	A	170	164	0.45
5	B	975	940	47.07
6	B	502	484	5.52

Atom	x (Å)	y (Å)	z (Å)
F1	0.663	1.328	-0.491
O2	0.663	0.270	0.553
O3	-0.663	-0.270	0.553
F4	-0.663	-1.328	-0.491

	F1	O2	O3	F4
F1		1.4866	2.3234	2.9679
O2	1.4866		1.4308	2.3234
O3	2.3234	1.4308		1.4866
F4	2.9679	2.3234	1.4866

Number	Element	Mulliken
1	F	-0.077
2	O	0.077
3	O	0.077
4	F	-0.077

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/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	0.408	0.408
CHELPG
AIM
ESP

	x	y	z
x	1.654	1.134	0.000
y	1.134	2.653	0.000
z	0.000	0.000	1.527

<r²>	69.134
(<r²>)^1/2	8.315