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	hartrees
Energy at 0K	-349.413042
Energy at 298.15K	-349.414474
HF Energy	-349.413042
Nuclear repulsion energy	122.612174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	951	910	0.19
2	A	695	665	49.40
3	A	446	426	1.67
4	A	193	185	0.62
5	B	800	765	89.39
6	B	534	511	13.23

Atom	x (Å)	y (Å)	z (Å)
F1	0.598	1.385	-0.499
O2	0.598	0.281	0.562
O3	-0.598	-0.281	0.562
F4	-0.598	-1.385	-0.499

	F1	O2	O3	F4
F1		1.5318	2.3086	3.0172
O2	1.5318		1.3203	2.3086
O3	2.3086	1.3203		1.5318
F4	3.0172	2.3086	1.5318

Number	Element	Mulliken
1	F	-0.124
2	O	0.124
3	O	0.124
4	F	-0.124

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/6-31G

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	0.801	0.801
CHELPG
AIM
ESP

	x	y	z
x	1.731	1.259	0.000
y	1.259	3.439	0.000
z	0.000	0.000	1.884

<r²>	70.180
(<r²>)^1/2	8.377