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	hartrees
Energy at 0K	-532.354170
Energy at 298.15K	-532.350239
Nuclear repulsion energy	50.802524

Atom	x (Å)	y (Å)
O1	0.036	1.101
H2	-0.899	1.371
Cl3	0.036	-0.599

	O1	H2	Cl3
O1		0.9730	1.7003
H2	0.9730		2.1803
Cl3	1.7003	2.1803

Number	Element	Mulliken	CHELPG
1	O	-0.566	-0.495
2	H	0.420	0.459
3	Cl	0.146	0.036

	x	y	z	Total
	-2.021	0.238	0.000	2.035
CHELPG	-2.062	0.301	0.000	2.083
AIM
ESP

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

using model chemistry: HF/3-21G*

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	1.374	-0.332	0.000
y	-0.332	3.200	0.000
z	0.000	0.000	0.887

<r²>	29.404
(<r²>)^1/2	5.423