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	hartrees
Energy at 0K	-250.092018
Energy at 298.15K	-250.092686
Nuclear repulsion energy	69.557445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1567	1503	120.45
2	A'	632	606	61.99
3	A'	384	369	79.43

Atom	x (Å)	y (Å)
O1	1.123	0.182
O2	0.000	0.557
F3	-0.998	-0.657

	O1	O2	F3
O1		1.1838	2.2811
O2	1.1838		1.5714
F3	2.2811	1.5714

Number	Element	Mulliken
1	O	0.030
2	O	0.198
3	F	-0.228

All results from a given calculation for FOO (Dioxygen monofluoride radical)

using model chemistry: mPW1PW91/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
	1.077	1.078	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	3.333	0.794	0.000
y	0.794	1.803	0.000
z	0.000	0.000	0.888

<r²>	35.079
(<r²>)^1/2	5.923