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	hartrees
Energy at 0K	-573.476472
Energy at 298.15K	-573.475885
HF Energy	-573.476472
Nuclear repulsion energy	77.986599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1959	1891	337.42
2	A'	586	566	87.59
3	A'	343	331	29.96

Atom	x (Å)	y (Å)
Cl1	-0.501	-0.912
C2	0.000	0.847
O3	1.065	1.303

	Cl1	C2	O3
Cl1		1.8288	2.7120
C2	1.8288		1.1580
O3	2.7120	1.1580

Number	Element	Mulliken
1	Cl	-0.088
2	C	0.120
3	O	-0.032

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

using model chemistry: B3LYP/6-31G(2df,p)

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
	-0.348	0.036	0.000	0.350
CHELPG
AIM
ESP

	x	y	z
x	3.407	1.192	0.000
y	1.192	5.224	0.000
z	0.000	0.000	2.419

<r²>	59.728
(<r²>)^1/2	7.728