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	hartrees
Energy at 0K	-213.186415
Energy at 298.15K	-213.186146
HF Energy	-213.186415
Nuclear repulsion energy	60.135733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1924	1857	253.34
2	A'	1024	988	205.41
3	A'	629	607	11.76

Atom	x (Å)	y (Å)
F1	-1.015	-0.444
C2	0.000	0.423
O3	1.142	0.183

	F1	C2	O3
F1		1.3352	2.2458
C2	1.3352		1.1668
O3	2.2458	1.1668

Number	Element	Mulliken
1	F	-0.122
2	C	0.295
3	O	-0.174

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

using model chemistry: B3LYP/TZVP

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
	-0.680	0.239	0.000	0.721
CHELPG
AIM
ESP

	x	y	z
x	3.032	0.057	0.000
y	0.057	1.916	0.000
z	0.000	0.000	1.531

<r²>	32.871
(<r²>)^1/2	5.733