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	hartrees
Energy at 0K	-534.841967
Energy at 298.15K
HF Energy	-534.841967
Nuclear repulsion energy	51.770572

Atom	x (Å)	y (Å)
O1	0.036	1.092
H2	-0.888	1.320
Cl3	0.036	-0.592

	O1	H2	Cl3
O1		0.9509	1.6841
H2	0.9509		2.1226
Cl3	1.6841	2.1226

Number	Element	Mulliken
1	O	-0.690
2	H	0.480
3	Cl	0.211

	x	y	Total
	-1.816	0.183	1.825
CHELPG	-1.876	0.248	1.892
AIM	0.322	0.622	0.701
ESP	-1.886	0.254	1.903

All results from a given calculation for DOCl (Hypochlorous acid-d)

using model chemistry: HF/6-31G*

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	1.511	-0.220	0.000
y	-0.220	3.146	0.000
z	0.000	0.000	1.194

<r²>	28.730
(<r²>)^1/2	5.360