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	hartrees
Energy at 0K	-573.553377
Energy at 298.15K	-573.552831
HF Energy	-573.553377
Nuclear repulsion energy	78.537738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1908	1842	365.92
2	A'	604	583	102.24
3	A'	367	354	26.80

Atom	x (Å)	y (Å)
Cl1	-0.503	-0.900
C2	0.000	0.831
O3	1.068	1.288

	Cl1	C2	O3
Cl1		1.8023	2.6931
C2	1.8023		1.1616
O3	2.6931	1.1616

Number	Element	Mulliken
1	Cl	-0.014
2	C	0.226
3	O	-0.212

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

using model chemistry: TPSSh/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
	-0.471	-0.232	0.000	0.525
CHELPG
AIM
ESP

	x	y	z
x	4.469	1.118	0.000
y	1.118	6.079	0.000
z	0.000	0.000	3.392

<r²>	59.246
(<r²>)^1/2	7.697