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	hartrees
Energy at 0K	-349.734055
Energy at 298.15K	-349.735770
HF Energy	-349.734055
Nuclear repulsion energy	130.096783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1109	1109	0.51
2	A	826	826	66.18
3	A	529	529	1.66
4	A	214	214	0.26
5	B	907	907	121.19
6	B	641	641	22.56

Atom	x (Å)	y (Å)	z (Å)
F1	0.589	1.273	-0.471
O2	0.589	0.257	0.530
O3	-0.589	-0.257	0.530
F4	-0.589	-1.273	-0.471

	F1	O2	O3	F4
F1		1.4263	2.1748	2.8054
O2	1.4263		1.2850	2.1748
O3	2.1748	1.2850		1.4263
F4	2.8054	2.1748	1.4263

Number	Element	Mulliken
1	F	-0.245
2	O	0.245
3	O	0.245
4	F	-0.245

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: M06-2X/aug-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	0.750	0.750
CHELPG
AIM
ESP

	x	y	z
x	2.488	0.865	0.000
y	0.865	3.651	0.000
z	0.000	0.000	2.612

<r²>	63.222
(<r²>)^1/2	7.951