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	hartrees
Energy at 0K	-76.031227
Energy at 298.15K	-76.033797
HF Energy	-76.031227
Nuclear repulsion energy	9.318978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4247	3840	144.50
2	A'	4143	3747	28.83
3	A'	4103	3710	192.47
4	A'	1755	1587	101.04
5	A'	1738	1571	129.14
6	A'	324	293	142.76
7	A'	159	144	135.75
8	A'	126	114	222.39
9	A"	4263	3854	117.67
10	A"	579	524	233.31
11	A"	149	135	172.26
12	A"	111	101	41.36

Atom	x (Å)	y (Å)	z (Å)
H1	0.042	0.647	0.000
O2	-0.008	1.593	0.000
O3	-0.008	-1.450	0.000
H4	0.877	1.917	0.000
H5	-0.393	-1.855	0.761
H6	-0.393	-1.855	-0.761

	H1	O2	O3	H4	H5	H6
H1		0.9475	2.0982	1.5200	2.6512	2.6512
O2	0.9475		3.0438	0.9424	3.5522	3.5522
O3	2.0982	3.0438		3.4821	0.9438	0.9438
H4	1.5200	0.9424	3.4821		4.0524	4.0524
H5	2.6512	3.5522	0.9438	4.0524		1.5214
H6	2.6512	3.5522	0.9438	4.0524	1.5214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.079	H1	O3	H5	115.991
H1	O3	H6	115.991	O2	H1	O3	175.604
H5	O3	H6	107.421

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

using model chemistry: HF_cp_opt/6-31+G**

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
	0.307	-3.185	0.000	3.199
CHELPG
AIM
ESP

	x	y	z
x	0.804	0.029	0.000
y	0.029	0.807	0.000
z	0.000	0.000	1.052

<r²>	57.573
(<r²>)^1/2	7.588

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

using model chemistry: HF_cp_opt/6-31+G**

States and conformations

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