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	hartrees
Energy at 0K	-348.373947
Energy at 298.15K	-348.375842
HF Energy	-348.373947
Nuclear repulsion energy	133.900013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1174	1062	2.58
2	A	1149	1039	42.53
3	A	570	516	0.18
4	A	224	203	0.49
5	B	1143	1034	87.13
6	B	720	652	10.46

Atom	x (Å)	y (Å)	z (Å)
F1	0.596	1.219	-0.450
O2	0.596	0.259	0.506
O3	-0.596	-0.259	0.506
F4	-0.596	-1.219	-0.450

	F1	O2	O3	F4
F1		1.3554	2.1263	2.7140
O2	1.3554		1.3001	2.1263
O3	2.1263	1.3001		1.3554
F4	2.7140	2.1263	1.3554

Number	Element	Mulliken
1	F	-0.292
2	O	0.292
3	O	0.292
4	F	-0.292

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/daug-cc-pVTZ

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	0.535	0.535
CHELPG
AIM
ESP

	x	y	z
x	2.329	0.670	0.000
y	0.670	3.243	0.000
z	0.000	0.000	2.488

<r²>	60.140
(<r²>)^1/2	7.755