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	hartrees
Energy at 0K	-76.408946
Energy at 298.15K	-76.411847
HF Energy	-76.408946
Nuclear repulsion energy	9.082168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3660	48.07
2	A'	3733	3585	6.42
3	A'	3628	3484	258.79
4	A'	1747	1677	67.40
5	A'	1710	1642	92.57
6	A'	405	389	77.67
7	A'	214	205	156.23
8	A'	168	162	177.53
9	A"	3850	3697	39.53
10	A"	677	650	163.64
11	A"	165	158	3.71
12	A"	127	122	192.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.076	0.544	0.000
O2	0.002	1.518	0.000
O3	0.002	-1.392	0.000
H4	0.923	1.815	0.000
H5	-0.517	-1.684	0.764
H6	-0.517	-1.684	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9770	1.9371	1.5283	2.4283	2.4283
O2	0.9770		2.9099	0.9679	3.3322	3.3322
O3	1.9371	2.9099		3.3370	0.9692	0.9692
H4	1.5283	0.9679	3.3370		3.8603	3.8603
H5	2.4283	3.3322	0.9692	3.8603		1.5288
H6	2.4283	3.3322	0.9692	3.8603	1.5288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.587	H1	O3	H5	108.717
H1	O3	H6	108.717	O2	H1	O3	173.517
H5	O3	H6	104.133

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

using model chemistry: B3LYP_cp_opt/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
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	x	y	z	Total
	-0.194	-2.943	0.000	2.949
CHELPG
AIM
ESP

	x	y	z
x	0.709	0.163	0.000
y	0.163	0.510	0.000
z	0.000	0.000	1.100

<r²>	52.981
(<r²>)^1/2	7.279

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

using model chemistry: B3LYP_cp_opt/6-31G*

States and conformations

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