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	hartrees
Energy at 0K	-573.562904
Energy at 298.15K	-573.562323
HF Energy	-573.562904
Nuclear repulsion energy	78.344374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1946	1886	386.38
2	A'	587	568	93.38
3	A'	346	335	35.45

Atom	x (Å)	y (Å)
Cl1	-0.498	-0.909
C2	0.000	0.841
O3	1.057	1.300

	Cl1	C2	O3
Cl1		1.8189	2.7016
C2	1.8189		1.1530
O3	2.7016	1.1530

Number	Element	Mulliken
1	Cl	-0.026
2	C	0.171
3	O	-0.145

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

using model chemistry: B3LYP/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
x	3.961	1.193	0.000
y	1.193	5.831	0.000
z	0.000	0.000	2.920

<r²>	59.661
(<r²>)^1/2	7.724