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	hartrees
Energy at 0K	-535.991006
Energy at 298.15K	-535.987062
Nuclear repulsion energy	50.542987

Atom	x (Å)	y (Å)
O1	0.037	1.114
H2	-0.915	1.307
Cl3	0.037	-0.601

	O1	H2	Cl3
O1		0.9712	1.7149
H2	0.9712		2.1326
Cl3	1.7149	2.1326

Number	Element	Mulliken
1	O	-0.284
2	H	0.201
3	Cl	0.083

	x	y	z	Total
	-1.647	0.210	0.000	1.660
CHELPG
AIM
ESP

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

using model chemistry: B1B95/cc-pVDZ

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	1.542	-0.225	0.000
y	-0.225	3.172	0.000
z	0.000	0.000	1.127

<r²>	29.393
(<r²>)^1/2	5.421