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	hartrees
Energy at 0K	-573.215909
Energy at 298.15K	-573.215405
HF Energy	-573.215909
Nuclear repulsion energy	79.104044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1974	1890	352.82
2	A'	640	612	111.33
3	A'	392	376	19.72

Atom	x (Å)	y (Å)
Cl1	-0.502	-0.890
C2	0.000	0.822
O3	1.067	1.274

	Cl1	C2	O3
Cl1		1.7839	2.6728
C2	1.7839		1.1588
O3	2.6728	1.1588

Number	Element	Mulliken
1	Cl	-0.064
2	C	0.126
3	O	-0.062

All results from a given calculation for ClCO (carbonyl monochloride)

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
	-0.458	-0.142	0.000	0.479
CHELPG
AIM
ESP

	x	y	z
x	3.426	1.166	0.000
y	1.166	5.059	0.000
z	0.000	0.000	2.416

<r²>	58.253
(<r²>)^1/2	7.632