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	hartrees
Energy at 0K	-211.713019
Energy at 298.15K	-211.712713
HF Energy	-211.713019
Nuclear repulsion energy	58.048215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1757	1676	121.15
2	A'	997	951	94.37
3	A'	582	555	7.42

Atom	x (Å)	y (Å)
F1	-1.051	-0.466
C2	0.000	0.435
O3	1.183	0.198

	F1	C2	O3
F1		1.3845	2.3306
C2	1.3845		1.2061
O3	2.3306	1.2061

Number	Element	Mulliken
1	F	-0.184
2	C	0.522
3	O	-0.338

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

using model chemistry: PBEPBE/3-21G*

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
	-0.620	-0.084	0.000	0.626
CHELPG
AIM
ESP

	x	y	z
x	2.481	0.190	0.000
y	0.190	1.291	0.000
z	0.000	0.000	0.979

<r²>	34.293
(<r²>)^1/2	5.856