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	hartrees
Energy at 0K	-349.594916
Energy at 298.15K	-349.596476
HF Energy	-349.594916
Nuclear repulsion energy	127.238515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1205	1157	26.61
2	A	701	673	64.03
3	A	474	455	24.98
4	A	226	217	0.24
5	B	744	714	115.42
6	B	575	553	78.31

Atom	x (Å)	y (Å)	z (Å)
F1	0.550	1.364	-0.484
O2	0.550	0.274	0.544
O3	-0.550	-0.274	0.544
F4	-0.550	-1.364	-0.484

	F1	O2	O3	F4
F1		1.4988	2.2248	2.9420
O2	1.4988		1.2282	2.2248
O3	2.2248	1.2282		1.4988
F4	2.9420	2.2248	1.4988

Number	Element	Mulliken
1	F	-0.161
2	O	0.161
3	O	0.161
4	F	-0.161

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/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	1.134	1.134
CHELPG
AIM
ESP

	x	y	z
x	1.718	1.133	0.000
y	1.133	3.513	0.000
z	0.000	0.000	1.974

<r²>	66.645
(<r²>)^1/2	8.164