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	hartrees
Energy at 0K	-76.434042
Energy at 298.15K	-76.436799
HF Energy	-76.434042
Nuclear repulsion energy	9.109123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3760	93.09
2	A'	3806	3670	13.57
3	A'	3702	3569	311.81
4	A'	1629	1571	55.95
5	A'	1611	1554	115.91
6	A'	371	357	81.43
7	A'	188	182	204.58
8	A'	146	141	181.78
9	A"	3924	3783	81.66
10	A"	637	614	162.67
11	A"	156	151	167.97
12	A"	121	116	57.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.101	0.560	0.000
O2	-0.001	1.528	0.000
O3	-0.001	-1.404	0.000
H4	0.893	1.889	0.000
H5	-0.488	-1.720	0.772
H6	-0.488	-1.720	-0.772

	H1	O2	O3	H4	H5	H6
H1		0.9728	1.9666	1.5469	2.4781	2.4781
O2	0.9728		2.9314	0.9641	3.3732	3.3732
O3	1.9666	2.9314		3.4121	0.9658	0.9658
H4	1.5469	0.9641	3.4121		3.9404	3.9404
H5	2.4781	3.3732	0.9658	3.9404		1.5443
H6	2.4781	3.3732	0.9658	3.9404	1.5443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.001	H1	O3	H5	110.664
H1	O3	H6	110.664	O2	H1	O3	170.998
H5	O3	H6	106.157

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

using model chemistry: B3LYP_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
	0.023	-2.814	0.000	2.814
CHELPG
AIM
ESP

	x	y	z
x	0.979	-0.007	0.000
y	-0.007	0.985	0.000
z	0.000	0.000	1.166

<r²>	54.403
(<r²>)^1/2	7.376

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

using model chemistry: B3LYP_cp_opt/6-31+G**

States and conformations

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