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	hartrees
Energy at 0K	-213.076643
Energy at 298.15K	-213.076383
HF Energy	-213.076643
Nuclear repulsion energy	60.282700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1949	1876	241.27
2	A'	1059	1019	196.05
3	A'	641	617	10.77

Atom	x (Å)	y (Å)
F1	-1.014	-0.438
C2	0.000	0.422
O3	1.140	0.176

	F1	C2	O3
F1		1.3291	2.2398
C2	1.3291		1.1667
O3	2.2398	1.1667

Number	Element	Mulliken
1	F	-0.138
2	C	0.333
3	O	-0.195

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

using model chemistry: B3PW91/6-311G*

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
	-0.725	0.188	0.000	0.749
CHELPG
AIM
ESP

	x	y	z
x	2.684	0.064	0.000
y	0.064	1.612	0.000
z	0.000	0.000	1.317

<r²>	32.490
(<r²>)^1/2	5.700