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	hartrees
Energy at 0K	-535.697270
Energy at 298.15K
HF Energy	-535.697270
Nuclear repulsion energy	50.851364

Atom	x (Å)	y (Å)
O1	0.036	1.104
H2	-0.911	1.321
Cl3	0.036	-0.597

	O1	H2	Cl3
O1		0.9716	1.7018
H2	0.9716		2.1397
Cl3	1.7018	2.1397

Number	Element	Mulliken
1	O	-0.610
2	H	0.447
3	Cl	0.163

	x	y	z	Total
	-1.749	0.283	0.000	1.772
CHELPG
AIM
ESP

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

using model chemistry: PBE1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	1.605	-0.219	0.000
y	-0.219	3.106	0.000
z	0.000	0.000	1.221

<r²>	29.258
(<r²>)^1/2	5.409