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	hartrees
Energy at 0K	-349.868914
Energy at 298.15K	-349.870547
HF Energy	-349.868914
Nuclear repulsion energy	128.242255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1169	1121	15.95
2	A	727	696	77.32
3	A	497	477	18.99
4	A	236	226	0.16
5	B	788	755	157.88
6	B	597	572	61.16

Atom	x (Å)	y (Å)	z (Å)
F1	0.590	1.320	-0.453
O2	0.590	0.288	0.509
O3	-0.590	-0.288	0.509
F4	-0.590	-1.320	-0.453

	F1	O2	O3	F4
F1		1.4110	2.2139	2.8920
O2	1.4110		1.3122	2.2139
O3	2.2139	1.3122		1.4110
F4	2.8920	2.2139	1.4110

Number	Element	Mulliken
1	F	-0.193
2	O	0.193
3	O	0.193
4	F	-0.193

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B1B95/aug-cc-pVTZ

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	1.105	1.105
CHELPG
AIM
ESP

	x	y	z
x	2.677	1.054	0.000
y	1.054	4.368	0.000
z	0.000	0.000	2.843

<r²>	65.696
(<r²>)^1/2	8.105