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	hartrees
Energy at 0K	-349.528089
Energy at 298.15K	-349.529541
HF Energy	-349.269060
Nuclear repulsion energy	125.541515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1108	1052	16.04
2	A	666	632	51.72
3	A	445	423	19.51
4	A	207	197	0.05
5	B	749	711	104.37
6	B	556	528	41.62

Atom	x (Å)	y (Å)	z (Å)
F1	0.597	1.317	-0.473
O2	0.597	0.298	0.532
O3	-0.597	-0.298	0.532
F4	-0.597	-1.317	-0.473

	F1	O2	O3	F4
F1		1.4318	2.2456	2.8922
O2	1.4318		1.3337	2.2456
O3	2.2456	1.3337		1.4318
F4	2.8922	2.2456	1.4318

Number	Element	Mulliken
1	F	-0.159
2	O	0.159
3	O	0.159
4	F	-0.159

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B2PLYP/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	0.916	0.916
CHELPG
AIM
ESP

	x	y	z
x	1.987	1.122	0.000
y	1.122	3.531	0.000
z	0.000	0.000	2.117

<r²>	67.343
(<r²>)^1/2	8.206