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	hartrees
Energy at 0K	-349.955227
Energy at 298.15K	-349.956785
HF Energy	-349.955227
Nuclear repulsion energy	126.053456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1160	1121	23.49
2	A	706	682	69.02
3	A	475	459	19.99
4	A	225	218	0.27
5	B	750	725	143.37
6	B	567	548	62.20

Atom	x (Å)	y (Å)	z (Å)
F1	0.553	1.383	-0.487
O2	0.553	0.276	0.547
O3	-0.553	-0.276	0.547
F4	-0.553	-1.383	-0.487

	F1	O2	O3	F4
F1		1.5147	2.2454	2.9782
O2	1.5147		1.2353	2.2454
O3	2.2454	1.2353		1.5147
F4	2.9782	2.2454	1.5147

Number	Element	Mulliken
1	F	-0.160
2	O	0.160
3	O	0.160
4	F	-0.160

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3LYP/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	1.210	1.210
CHELPG
AIM
ESP

	x	y	z
x	2.044	1.169	0.000
y	1.169	3.925	0.000
z	0.000	0.000	2.273

<r²>	67.772
(<r²>)^1/2	8.232