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	hartrees
Energy at 0K	-573.525786
Energy at 298.15K	-573.525143
HF Energy	-573.525786
Nuclear repulsion energy	77.445353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1975	1908	391.82
2	A'	565	546	81.02
3	A'	305	295	43.24

Atom	x (Å)	y (Å)
Cl1	-0.498	-0.925
C2	0.000	0.865
O3	1.059	1.318

	Cl1	C2	O3
Cl1		1.8581	2.7311
C2	1.8581		1.1522
O3	2.7311	1.1522

Number	Element	Mulliken
1	Cl	-0.044
2	C	0.168
3	O	-0.124

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

using model chemistry: B3LYP/6-311G*

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
	-0.250	0.221	0.000	0.333
CHELPG
AIM
ESP

	x	y	z
x	2.908	1.390	0.000
y	1.390	5.367	0.000
z	0.000	0.000	1.761

<r²>	60.953
(<r²>)^1/2	7.807