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	hartrees
Energy at 0K	-212.911983
Energy at 298.15K
HF Energy	-212.911983
Nuclear repulsion energy	60.104074

Atom	x (Å)	y (Å)
F1	-1.018	-0.435
C2	0.000	0.422
O3	1.145	0.173

	F1	C2	O3
F1		1.3306	2.2471
C2	1.3306		1.1720
O3	2.2471	1.1720

Number	Element	Mulliken
1	F	-0.194
2	C	0.468
3	O	-0.273

	x	y	z	Total
	-0.767	0.288	0.000	0.819
CHELPG
AIM
ESP

All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: HSEh1PBE/6-31+G**

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
x	3.185	0.039	0.000
y	0.039	2.084	0.000
z	0.000	0.000	1.666

<r²>	32.868
(<r²>)^1/2	5.733