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	hartrees
Energy at 0K	-566.696581
Energy at 298.15K	-566.696020
HF Energy	-566.696581
Nuclear repulsion energy	75.741032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1963	1732	74.09
2	A'	677	597	53.31
3	A'	394	347	5.84

Atom	x (Å)	y (Å)
Cl1	-0.536	-0.918
C2	0.000	0.879
O3	1.139	1.290

	Cl1	C2	O3
Cl1		1.8751	2.7710
C2	1.8751		1.2105
O3	2.7710	1.2105

Number	Element	Mulliken
1	Cl	-0.111
2	C	0.195
3	O	-0.084

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

using model chemistry: PBE1PBE/STO-3G

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
	0.329	0.904	0.000	0.962
CHELPG
AIM
ESP

	x	y	z
x	1.501	1.047	0.000
y	1.047	2.820	0.000
z	0.000	0.000	0.541

<r²>	60.864
(<r²>)^1/2	7.802