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	hartrees
Energy at 0K	-76.059067
Energy at 298.15K	-76.061576
HF Energy	-76.059067
Nuclear repulsion energy	9.351969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4227	3847	135.86
2	A'	4142	3769	24.04
3	A'	4103	3733	188.85
4	A'	1766	1607	75.52
5	A'	1749	1592	103.35
6	A'	308	281	99.25
7	A'	148	135	183.51
8	A'	128	116	103.85
9	A"	4239	3858	113.82
10	A"	551	502	161.49
11	A"	139	126	107.24
12	A"	113	103	68.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.043	0.656	0.000
O2	-0.008	1.599	0.000
O3	-0.008	-1.455	0.000
H4	0.878	1.911	0.000
H5	-0.399	-1.859	0.754
H6	-0.399	-1.859	-0.754

	H1	O2	O3	H4	H5	H6
H1		0.9440	2.1121	1.5070	2.6633	2.6633
O2	0.9440		3.0541	0.9394	3.5612	3.5612
O3	2.1121	3.0541		3.4808	0.9407	0.9407
H4	1.5070	0.9394	3.4808		4.0516	4.0516
H5	2.6633	3.5612	0.9407	4.0516		1.5078
H6	2.6633	3.5612	0.9407	4.0516	1.5078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.287	H1	O3	H5	116.091
H1	O3	H6	116.091	O2	H1	O3	175.498
H5	O3	H6	106.544

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

using model chemistry: HF_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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	x	y	z	Total
	0.230	-2.938	0.000	2.947
CHELPG
AIM
ESP

	x	y	z
x	1.051	0.023	0.000
y	0.023	1.052	0.000
z	0.000	0.000	1.221

<r²>	57.826
(<r²>)^1/2	7.604

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

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

States and conformations

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