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	hartrees
Energy at 0K	-573.188227
Energy at 298.15K	-573.187728
HF Energy	-573.188227
Nuclear repulsion energy	79.152306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1975	1890	351.99
2	A'	643	615	112.77
3	A'	395	378	18.91

Atom	x (Å)	y (Å)
Cl1	-0.503	-0.888
C2	0.000	0.821
O3	1.068	1.272

	Cl1	C2	O3
Cl1		1.7819	2.6708
C2	1.7819		1.1591
O3	2.6708	1.1591

Number	Element	Mulliken
1	Cl	-0.063
2	C	0.128
3	O	-0.065

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

using model chemistry: PBE1PBE/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
	-0.460	-0.150	0.000	0.484
CHELPG
AIM
ESP

	x	y	z
x	3.428	1.164	0.000
y	1.164	5.046	0.000
z	0.000	0.000	2.417

<r²>	58.181
(<r²>)^1/2	7.628