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	hartrees
Energy at 0K	-348.243576
Energy at 298.15K	-348.245435
HF Energy	-348.243576
Nuclear repulsion energy	133.161690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1139	1034	0.08
2	A	1083	984	37.70
3	A	560	508	0.20
4	A	216	196	0.66
5	B	1084	984	69.16
6	B	713	647	11.47

Atom	x (Å)	y (Å)	z (Å)
F1	0.600	1.217	-0.458
O2	0.600	0.256	0.516
O3	-0.600	-0.256	0.516
F4	-0.600	-1.217	-0.458

	F1	O2	O3	F4
F1		1.3682	2.1346	2.7129
O2	1.3682		1.3042	2.1346
O3	2.1346	1.3042		1.3682
F4	2.7129	2.1346	1.3682

Number	Element	Mulliken
1	F	-0.128
2	O	0.128
3	O	0.128
4	F	-0.128

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/cc-pVDZ

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	0.569	0.569
CHELPG
AIM
ESP

	x	y	z
x	1.513	0.760	0.000
y	0.760	2.491	0.000
z	0.000	0.000	1.745

<r²>	60.481
(<r²>)^1/2	7.777