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	hartrees
Energy at 0K	-152.075105
Energy at 298.15K
HF Energy	-152.075105
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.919025

Atom	x (Å)	y (Å)	z (Å)
H1	0.019	0.584	0.000
O2	-0.005	1.527	0.000
O3	-0.005	-1.388	0.000
H4	0.883	1.831	0.000
H5	-0.410	-1.763	0.761
H6	-0.410	-1.763	-0.761

	H1	O2	O3	H4	H5	H6
H1		0.9435	1.9718	1.5170	2.5038	2.5038
O2	0.9435		2.9148	0.9388	3.4006	3.4006
O3	1.9718	2.9148		3.3390	0.9399	0.9399
H4	1.5170	0.9388	3.3390		3.8942	3.8942
H5	2.5038	3.4006	0.9399	3.8942		1.5216
H6	2.5038	3.4006	0.9399	3.8942	1.5216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.398	H1	O3	H5	113.830
H1	O3	H6	113.830	O2	H1	O3	177.801
H5	O3	H6	108.074

Number	Element	Mulliken
1	H	0.485
2	O	-0.925
3	O	-0.882
4	H	0.418
5	H	0.452
6	H	0.452

All results from a given calculation for H₂OH₂O (water dimer)

using model chemistry: HF/6-311G*

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	Total
	0.145	-3.396	0.000	3.399
CHELPG
AIM
ESP

<r²>	53.305
(<r²>)^1/2	7.301

All results from a given calculation for H2OH2O (water dimer)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for H₂OH₂O (water dimer)