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	hartrees
Energy at 0K	-249.961111
Energy at 298.15K	-249.961873
Nuclear repulsion energy	69.207553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1539	1475	86.89
2	A'	697	668	92.45
3	A'	459	439	34.02

Atom	x (Å)	y (Å)
O1	1.137	0.156
O2	0.000	0.555
F3	-1.010	-0.632

	O1	O2	F3
O1		1.2049	2.2868
O2	1.2049		1.5591
F3	2.2868	1.5591

Number	Element	Mulliken
1	O	0.014
2	O	0.195
3	F	-0.208

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

using model chemistry: B3PW91/6-31G**

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
	0.781	0.842	0.000	1.148
CHELPG
AIM
ESP

<r²>	35.000
(<r²>)^1/2	5.916