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	hartrees
Energy at 0K	-249.987349
Energy at 298.15K	-249.988103
Nuclear repulsion energy	69.649997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1545	1465	83.48
2	A'	692	656	88.73
3	A'	457	434	42.95

Atom	x (Å)	y (Å)
O1	1.131	0.144
O2	0.000	0.553
F3	-1.005	-0.619

	O1	O2	F3
O1		1.2025	2.2679
O2	1.2025		1.5435
F3	2.2679	1.5435

Number	Element	Mulliken
1	O	0.010
2	O	0.198
3	F	-0.208

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

using model chemistry: mPW1PW91/6-31G*

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
	0.735	0.811	0.000	1.095
CHELPG
AIM
ESP

<r²>	34.599
(<r²>)^1/2	5.882