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	hartrees
Energy at 0K	-212.924086
Energy at 298.15K	-212.923817
HF Energy	-212.770089
Nuclear repulsion energy	59.708718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1906	1809	191.85
2	A'	1077	1022	171.96
3	A'	625	593	9.52

Atom	x (Å)	y (Å)
F1	-1.025	-0.435
C2	0.000	0.426
O3	1.153	0.170

	F1	C2	O3
F1		1.3384	2.2606
C2	1.3384		1.1812
O3	2.2606	1.1812

Number	Element	Mulliken
1	F	-0.203
2	C	0.474
3	O	-0.271

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

using model chemistry: B2PLYP/6-31G*

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
	-0.774	0.189	0.000	0.797
CHELPG
AIM
ESP

	x	y	z
x	2.684	0.069	0.000
y	0.069	1.536	0.000
z	0.000	0.000	1.268

<r²>	32.798
(<r²>)^1/2	5.727