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	hartrees
Energy at 0K	-349.809947
Energy at 298.15K	-349.811670
HF Energy	-349.809947
Nuclear repulsion energy	129.844033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1088	1029	0.02
2	A	840	795	69.78
3	A	524	496	0.74
4	A	222	211	0.60
5	B	924	875	120.36
6	B	637	603	23.24

Atom	x (Å)	y (Å)	z (Å)
F1	0.591	1.278	-0.469
O2	0.591	0.262	0.528
O3	-0.591	-0.262	0.528
F4	-0.591	-1.278	-0.469

	F1	O2	O3	F4
F1		1.4239	2.1825	2.8160
O2	1.4239		1.2930	2.1825
O3	2.1825	1.2930		1.4239
F4	2.8160	2.1825	1.4239

Number	Element	Mulliken
1	F	-0.122
2	O	0.122
3	O	0.122
4	F	-0.122

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: M06-2X/TZVP

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	0.751	0.751
CHELPG
AIM
ESP

	x	y	z
x	1.989	0.892	0.000
y	0.892	3.181	0.000
z	0.000	0.000	2.174

<r²>	63.567
(<r²>)^1/2	7.973