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	hartrees
Energy at 0K	-349.699483
Energy at 298.15K	-349.701043
HF Energy	-349.699483
Nuclear repulsion energy	125.966461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1238	1188	38.15
2	A	729	700	71.43
3	A	476	457	19.87
4	A	226	217	0.27
5	B	746	716	163.70
6	B	562	539	68.32

Atom	x (Å)	y (Å)	z (Å)
F1	0.550	1.393	-0.483
O2	0.550	0.276	0.543
O3	-0.550	-0.276	0.543
F4	-0.550	-1.393	-0.483

	F1	O2	O3	F4
F1		1.5168	2.2473	2.9955
O2	1.5168		1.2310	2.2473
O3	2.2473	1.2310		1.5168
F4	2.9955	2.2473	1.5168

Number	Element	Mulliken
1	F	-0.162
2	O	0.162
3	O	0.162
4	F	-0.162

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3PW91/6-31+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	1.323	1.323
CHELPG
AIM
ESP

	x	y	z
x	2.427	1.213	0.000
y	1.213	4.493	0.000
z	0.000	0.000	2.634

<r²>	68.290
(<r²>)^1/2	8.264