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	hartrees
Energy at 0K	-349.521421
Energy at 298.15K	-349.523007
HF Energy	-349.521421
Nuclear repulsion energy	127.181565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1197	1152	22.85
2	A	724	697	62.92
3	A	485	466	15.86
4	A	222	214	0.35
5	B	770	740	119.39
6	B	583	561	53.13

Atom	x (Å)	y (Å)	z (Å)
F1	0.554	1.360	-0.484
O2	0.554	0.272	0.545
O3	-0.554	-0.272	0.545
F4	-0.554	-1.360	-0.484

	F1	O2	O3	F4
F1		1.4972	2.2246	2.9370
O2	1.4972		1.2343	2.2246
O3	2.2246	1.2343		1.4972
F4	2.9370	2.2246	1.4972

Number	Element	Mulliken
1	F	-0.148
2	O	0.148
3	O	0.148
4	F	-0.148

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/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	1.071	1.071
CHELPG
AIM
ESP

	x	y	z
x	1.650	1.111	0.000
y	1.111	3.352	0.000
z	0.000	0.000	1.869

<r²>	66.369
(<r²>)^1/2	8.147