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	hartrees
Energy at 0K	-212.904301
Energy at 298.15K	-212.904014
HF Energy	-212.904301
Nuclear repulsion energy	59.317702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1852	1841	188.85
2	A'	1016	1010	158.53
3	A'	601	598	7.34

Atom	x (Å)	y (Å)
F1	-1.030	-0.443
C2	0.000	0.432
O3	1.158	0.174

	F1	C2	O3
F1		1.3510	2.2733
C2	1.3510		1.1866
O3	2.2733	1.1866

Number	Element	Mulliken
1	F	-0.081
2	C	0.151
3	O	-0.070

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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
	-0.626	0.037	0.000	0.627
CHELPG
AIM
ESP

	x	y	z
x	2.687	0.114	0.000
y	0.114	1.598	0.000
z	0.000	0.000	1.288

<r²>	33.058
(<r²>)^1/2	5.750