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	hartrees
Energy at 0K	-152.798835
Energy at 298.15K	-152.801595
HF Energy	-152.137457
Nuclear repulsion energy	36.704968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3923	3758
2	A'	3836	3675
3	A'	3753	3596
4	A'	1674	1604
5	A'	1655	1586
6	A'	358	343
7	A'	188	180
8	A'	155	148
9	A"	3941	3776
10	A"	628	601
11	A"	144	138
12	A"	130	125

Atom	x (Å)	y (Å)	z (Å)
H1	0.095	0.553	0.000
O2	-0.000	1.513	0.000
O3	-0.000	-1.387	0.000
H4	0.896	1.848	0.000
H5	-0.492	-1.702	0.760
H6	-0.492	-1.702	-0.760

	H1	O2	O3	H4	H5	H6
H1		0.9643	1.9427	1.5223	2.4512	2.4512
O2	0.9643		2.8999	0.9566	3.3398	3.3398
O3	1.9427	2.8999		3.3568	0.9583	0.9583
H4	1.5223	0.9566	3.3568		3.8866	3.8866
H5	2.4512	3.3398	0.9583	3.8866		1.5193
H6	2.4512	3.3398	0.9583	3.8866	1.5193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.835	H1	O3	H5	110.693
H1	O3	H6	110.693	O2	H1	O3	171.519
H5	O3	H6	104.874

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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)=FULL/aug-cc-pVQZ

States and conformations

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