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	hartrees
Energy at 0K	-571.801345
Energy at 298.15K	-571.800862
HF Energy	-571.801345
Nuclear repulsion energy	79.698995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1908	1890	353.22
2	A'	651	645	114.64
3	A'	404	401	12.61

Atom	x (Å)	y (Å)
Cl1	-0.504	-0.877
C2	0.000	0.806
O3	1.071	1.259

	Cl1	C2	O3
Cl1		1.7564	2.6535
C2	1.7564		1.1628
O3	2.6535	1.1628

Number	Element	Mulliken
1	Cl	0.073
2	C	0.133
3	O	-0.206

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

using model chemistry: LSDA/aug-cc-pVTZ

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
	-0.519	-0.517	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	4.600	1.129	0.000
y	1.129	6.191	0.000
z	0.000	0.000	3.489

<r²>	57.875
(<r²>)^1/2	7.608