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	hartrees
Energy at 0K	-213.094752
Energy at 298.15K	-213.094483
HF Energy	-213.094752
Nuclear repulsion energy	59.846025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1926	1845	205.44
2	A'	1073	1028	167.99
3	A'	627	601	8.84

Atom	x (Å)	y (Å)
F1	-1.022	-0.435
C2	0.000	0.426
O3	1.150	0.170

	F1	C2	O3
F1		1.3365	2.2547
C2	1.3365		1.1778
O3	2.2547	1.1778

Number	Element	Mulliken
1	F	-0.187
2	C	0.462
3	O	-0.275

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

using model chemistry: B3LYPultrafine/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
	-0.825	0.146	0.000	0.838
CHELPG
AIM
ESP

	x	y	z
x	2.648	0.066	0.000
y	0.066	1.549	0.000
z	0.000	0.000	1.282

<r²>	32.632
(<r²>)^1/2	5.712