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	hartrees
Energy at 0K	-348.376522
Energy at 298.15K	-348.378060
HF Energy	-348.376522
Nuclear repulsion energy	125.310328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1401	1388	64.30
2	A	745	738	53.27
3	A	474	469	15.80
4	A	211	209	0.72
5	B	709	702	180.54
6	B	542	537	71.89

Atom	x (Å)	y (Å)	z (Å)
F1	0.523	1.430	-0.492
O2	0.523	0.281	0.554
O3	-0.523	-0.281	0.554
F4	-0.523	-1.430	-0.492

	F1	O2	O3	F4
F1		1.5543	2.2620	3.0462
O2	1.5543		1.1873	2.2620
O3	2.2620	1.1873		1.5543
F4	3.0462	2.2620	1.5543

Number	Element	Mulliken
1	F	-0.224
2	O	0.224
3	O	0.224
4	F	-0.224

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: LSDA/aug-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	1.626	1.626
CHELPG
AIM
ESP

	x	y	z
x	2.850	1.257	0.000
y	1.257	5.181	0.000
z	0.000	0.000	3.050

<r²>	69.781
(<r²>)^1/2	8.354