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	hartrees
Energy at 0K	-76.058239
Energy at 298.15K	-76.060876
HF Energy	-76.058239
Nuclear repulsion energy	9.173117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3939	3939
2	A'	3857	3857
3	A'	3797	3797
4	A'	1669	1669
5	A'	1650	1650
6	A'	337	337
7	A'	170	170
8	A'	141	141
9	A"	3954	3954
10	A"	590	590
11	A"	139	139
12	A"	121	121

Atom	x (Å)	y (Å)	z (Å)
H1	0.091	0.586	0.000
O2	-0.001	1.546	0.000
O3	-0.001	-1.417	0.000
H4	0.900	1.872	0.000
H5	-0.487	-1.746	0.759
H6	-0.487	-1.746	-0.759

	H1	O2	O3	H4	H5	H6
H1		0.9642	2.0049	1.5191	2.5194	2.5194
O2	0.9642		2.9626	0.9580	3.4127	3.4127
O3	2.0049	2.9626		3.4098	0.9595	0.9595
H4	1.5191	0.9580	3.4098		3.9481	3.9481
H5	2.5194	3.4127	0.9595	3.9481		1.5175
H6	2.5194	3.4127	0.9595	3.9481	1.5175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.428	H1	O3	H5	111.455
H1	O3	H6	111.455	O2	H1	O3	171.899
H5	O3	H6	104.518

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

using model chemistry: CCSD(T)_cp_opt/6-311+G(3df,2pd)

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

using model chemistry: CCSD(T)_cp_opt/6-311+G(3df,2pd)

States and conformations

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