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	hartrees
Energy at 0K	-213.003692
Energy at 298.15K	-213.003425
HF Energy	-212.832499
Nuclear repulsion energy	60.041255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1906	1906	210.23
2	A'	1043	1043	193.82
3	A'	633	633	10.71

Atom	x (Å)	y (Å)
F1	-1.018	-0.440
C2	0.000	0.424
O3	1.145	0.177

	F1	C2	O3
F1		1.3348	2.2486
C2	1.3348		1.1711
O3	2.2486	1.1711

Number	Element	Mulliken
1	F	-0.148
2	C	0.327
3	O	-0.179

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

using model chemistry: B2PLYP/6-311G*

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
	-0.636	0.205	0.000	0.668
CHELPG
AIM
ESP

	x	y	z
x	2.715	0.074	0.000
y	0.074	1.594	0.000
z	0.000	0.000	1.301

<r²>	32.731
(<r²>)^1/2	5.721