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	hartrees
Energy at 0K	-212.913747
Energy at 298.15K	-212.913501
HF Energy	-212.913747
Nuclear repulsion energy	60.545993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1960	1877	220.89
2	A'	1124	1077	157.91
3	A'	649	622	8.26

Atom	x (Å)	y (Å)
F1	-1.014	-0.420
C2	0.000	0.415
O3	1.141	0.161

	F1	C2	O3
F1		1.3138	2.2323
C2	1.3138		1.1691
O3	2.2323	1.1691

Number	Element	Mulliken
1	F	-0.021
2	C	0.166
3	O	-0.144

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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
	-0.886	0.119	0.000	0.894
CHELPG
AIM
ESP

	x	y	z
x	2.734	0.052	0.000
y	0.052	1.798	0.000
z	0.000	0.000	1.553

<r²>	32.087
(<r²>)^1/2	5.665