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	hartrees
Energy at 0K	-349.714784
Energy at 298.15K	-349.716413
HF Energy	-349.714784
Nuclear repulsion energy	128.199580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1138	1086	6.63
2	A	766	731	61.40
3	A	502	480	4.96
4	A	220	210	0.33
5	B	831	793	123.32
6	B	604	577	29.85

Atom	x (Å)	y (Å)	z (Å)
F1	0.573	1.322	-0.478
O2	0.573	0.268	0.538
O3	-0.573	-0.268	0.538
F4	-0.573	-1.322	-0.478

	F1	O2	O3	F4
F1		1.4634	2.2081	2.8821
O2	1.4634		1.2663	2.2081
O3	2.2081	1.2663		1.4634
F4	2.8821	2.2081	1.4634

Number	Element	Mulliken
1	F	-0.155
2	O	0.155
3	O	0.155
4	F	-0.155

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B1B95/6-31G**

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	0.756	0.756
CHELPG
AIM
ESP

	x	y	z
x	1.913	0.988	0.000
y	0.988	3.236	0.000
z	0.000	0.000	2.023

<r²>	64.770
(<r²>)^1/2	8.048