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	hartrees
Energy at 0K	-347.798209
Energy at 298.15K	-347.799636
HF Energy	-347.798209
Nuclear repulsion energy	121.529622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	983	943	5.41
2	A	825	792	13.58
3	A	397	381	0.03
4	A	175	168	0.48
5	B	951	913	53.01
6	B	495	475	5.67

Atom	x (Å)	y (Å)	z (Å)
F1	0.659	1.347	-0.491
O2	0.659	0.277	0.553
O3	-0.659	-0.277	0.553
F4	-0.659	-1.347	-0.491

	F1	O2	O3	F4
F1		1.4952	2.3380	2.9999
O2	1.4952		1.4299	2.3380
O3	2.3380	1.4299		1.4952
F4	2.9999	2.3380	1.4952

Number	Element	Mulliken
1	F	-0.077
2	O	0.077
3	O	0.077
4	F	-0.077

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3PW91/3-21G*

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	0.428	0.428
CHELPG
AIM
ESP

	x	y	z
x	1.662	1.176	0.000
y	1.176	2.747	0.000
z	0.000	0.000	1.523

<r²>	69.963
(<r²>)^1/2	8.364