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	hartrees
Energy at 0K	-572.257141
Energy at 298.15K	-572.256476
HF Energy	-572.257141
Nuclear repulsion energy	78.989831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2137	1941	549.26
2	A'	590	536	80.13
3	A'	272	247	79.52

Atom	x (Å)	y (Å)
Cl1	-0.485	-0.911
C2	0.000	0.845
O3	1.030	1.303

	Cl1	C2	O3
Cl1		1.8217	2.6828
C2	1.8217		1.1272
O3	2.6828	1.1272

Number	Element	Mulliken
1	Cl	-0.079
2	C	0.289
3	O	-0.209

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

using model chemistry: HF/cc-pVQZ

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
	-0.692	0.010	0.000	0.692
CHELPG
AIM
ESP

	x	y	z
x	3.699	1.002	0.000
y	1.002	5.456	0.000
z	0.000	0.000	2.795

<r²>	59.222
(<r²>)^1/2	7.696