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	hartrees
Energy at 0K	-573.154328
Energy at 298.15K	-573.153792
HF Energy	-573.154328
Nuclear repulsion energy	78.036020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1871	1849	365.96
2	A'	620	613	109.76
3	A'	373	368	20.78

Atom	x (Å)	y (Å)
Cl1	-0.512	-0.899
C2	0.000	0.830
O3	1.087	1.288

	Cl1	C2	O3
Cl1		1.8033	2.7088
C2	1.8033		1.1794
O3	2.7088	1.1794

Number	Element	Mulliken
1	Cl	0.151
2	C	-0.006
3	O	-0.145

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

using model chemistry: PBEPBE/6-31+G**

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
	-0.426	-0.304	0.000	0.524
CHELPG
AIM
ESP

	x	y	z
x	3.906	1.367	0.000
y	1.367	5.796	0.000
z	0.000	0.000	2.533

<r²>	59.909
(<r²>)^1/2	7.740