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	hartrees
Energy at 0K	-213.189048
Energy at 298.15K	-213.188780
HF Energy	-213.189048
Nuclear repulsion energy	60.200615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1913	1851	250.97
2	A'	1029	996	194.12
3	A'	630	609	9.43

Atom	x (Å)	y (Å)
F1	-1.015	-0.442
C2	0.000	0.422
O3	1.141	0.181

	F1	C2	O3
F1		1.3323	2.2442
C2	1.3323		1.1665
O3	2.2442	1.1665

Number	Element	Mulliken
1	F	-0.178
2	C	0.378
3	O	-0.199

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

using model chemistry: B3LYP/aug-cc-pVTZ

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
	-0.713	0.223	0.000	0.747
CHELPG
AIM
ESP

	x	y	z
x	3.335	0.058	0.000
y	0.058	2.463	0.000
z	0.000	0.000	2.057

<r²>	32.824
(<r²>)^1/2	5.729