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	hartrees
Energy at 0K	-152.745109
Energy at 298.15K
HF Energy	-152.745109
Nuclear repulsion energy	37.395985

Atom	x (Å)	y (Å)	z (Å)
H1	0.053	0.463	0.000
O2	-0.006	1.444	0.000
O3	-0.006	-1.309	0.000
H4	0.886	1.821	0.000
H5	-0.417	-1.682	0.795
H6	-0.417	-1.682	-0.795

	H1	O2	O3	H4	H5	H6
H1		0.9831	1.7736	1.5934	2.3353	2.3353
O2	0.9831		2.7539	0.9686	3.2518	3.2518
O3	1.7736	2.7539		3.2555	0.9693	0.9693
H4	1.5934	0.9686	3.2555		3.8213	3.8213
H5	2.3353	3.2518	0.9693	3.8213		1.5900
H6	2.3353	3.2518	0.9693	3.8213	1.5900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	109.456	H1	O3	H5	113.453
H1	O3	H6	113.453	O2	H1	O3	174.651
H5	O3	H6	110.202

Number	Element	Mulliken
1	H	0.415
2	O	-0.821
3	O	-0.747
4	H	0.352
5	H	0.401
6	H	0.401

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

using model chemistry: mPW1PW91/6-31G

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	Total
	0.133	-3.764	0.000	3.767
CHELPG
AIM
ESP

<r²>	49.008
(<r²>)^1/2	7.001

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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