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	hartrees
Energy at 0K	-348.238781
Energy at 298.15K	-348.240281
HF Energy	-348.238781
Nuclear repulsion energy	124.486602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1415	1394	63.64
2	A	744	733	52.95
3	A	465	458	13.65
4	A	206	202	0.90
5	B	706	695	192.78
6	B	530	522	62.49

Atom	x (Å)	y (Å)	z (Å)
F1	0.529	1.442	-0.491
O2	0.529	0.284	0.553
O3	-0.529	-0.284	0.553
F4	-0.529	-1.442	-0.491

	F1	O2	O3	F4
F1		1.5586	2.2779	3.0716
O2	1.5586		1.2014	2.2779
O3	2.2779	1.2014		1.5586
F4	3.0716	2.2779	1.5586

Number	Element	Mulliken
1	F	-0.189
2	O	0.189
3	O	0.189
4	F	-0.189

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: LSDA/6-31+G**

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	1.644	1.644
CHELPG
AIM
ESP

	x	y	z
x	2.543	1.336	0.000
y	1.336	4.997	0.000
z	0.000	0.000	2.743

<r²>	70.666
(<r²>)^1/2	8.406