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	hartrees
Energy at 0K	-349.813152
Energy at 298.15K	-349.814719
HF Energy	-349.813152
Nuclear repulsion energy	127.473916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1187	1133	21.76
2	A	704	672	65.62
3	A	479	457	22.79
4	A	228	218	0.26
5	B	753	719	118.12
6	B	582	555	72.94

Atom	x (Å)	y (Å)	z (Å)
F1	0.553	1.358	-0.482
O2	0.553	0.274	0.542
O3	-0.553	-0.274	0.542
F4	-0.553	-1.358	-0.482

	F1	O2	O3	F4
F1		1.4912	2.2212	2.9329
O2	1.4912		1.2337	2.2212
O3	2.2212	1.2337		1.4912
F4	2.9329	2.2212	1.4912

Number	Element	Mulliken
1	F	-0.158
2	O	0.158
3	O	0.158
4	F	-0.158

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: mPW1PW91/6-311G*

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	1.089	1.089
CHELPG
AIM
ESP

	x	y	z
x	1.717	1.116	0.000
y	1.116	3.457	0.000
z	0.000	0.000	1.959

<r²>	66.352
(<r²>)^1/2	8.146