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	hartrees
Energy at 0K	-534.804987
Energy at 298.15K	-534.801024
Nuclear repulsion energy	49.004156

Atom	x (Å)	y (Å)
O1	0.035	1.148
H2	-0.883	1.430
Cl3	0.035	-0.624

	O1	H2	Cl3
O1		0.9602	1.7727
H2	0.9602		2.2504
Cl3	1.7727	2.2504

Number	Element	Mulliken
1	O	-0.610
2	H	0.430
3	Cl	0.180

	x	y	z	Total
	-2.202	0.041	0.000	2.202
CHELPG
AIM
ESP

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

using model chemistry: HF/SDD

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	1.049	-0.289	0.000
y	-0.289	4.169	0.000
z	0.000	0.000	0.489

<r²>	31.120
(<r²>)^1/2	5.579