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	hartrees
Energy at 0K	-212.892958
Energy at 298.15K	-212.892696
HF Energy	-212.892958
Nuclear repulsion energy	60.129149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1966	1878	280.23
2	A'	1077	1029	205.03
3	A'	632	604	11.15

Atom	x (Å)	y (Å)
F1	-1.018	-0.433
C2	0.000	0.421
O3	1.145	0.171

	F1	C2	O3
F1		1.3293	2.2461
C2	1.3293		1.1722
O3	2.2461	1.1722

Number	Element	Mulliken
1	F	-0.193
2	C	0.467
3	O	-0.273

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

using model chemistry: PBE1PBE/6-31+G**

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
	-0.773	0.279	0.000	0.822
CHELPG
AIM
ESP

	x	y	z
x	3.180	0.035	0.000
y	0.035	2.083	0.000
z	0.000	0.000	1.668

<r²>	32.846
(<r²>)^1/2	5.731