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	hartrees
Energy at 0K	-76.464151
Energy at 298.15K	-76.466905
HF Energy	-76.464151
Nuclear repulsion energy	9.152413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3780	87.06
2	A'	3821	3707	13.89
3	A'	3713	3601	324.48
4	A'	1648	1598	41.25
5	A'	1628	1579	91.72
6	A'	362	351	56.78
7	A'	184	178	206.70
8	A'	154	150	90.25
9	A"	3918	3800	85.03
10	A"	620	601	107.27
11	A"	150	146	62.33
12	A"	129	125	116.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.088	0.565	0.000
O2	-0.001	1.530	0.000
O3	-0.001	-1.403	0.000
H4	0.897	1.869	0.000
H5	-0.487	-1.724	0.765
H6	-0.487	-1.724	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9684	1.9707	1.5342	2.4811	2.4811
O2	0.9684		2.9329	0.9599	3.3772	3.3772
O3	1.9707	2.9329		3.3931	0.9614	0.9614
H4	1.5342	0.9599	3.3931		3.9252	3.9252
H5	2.4811	3.3772	0.9614	3.9252		1.5303
H6	2.4811	3.3772	0.9614	3.9252	1.5303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.423	H1	O3	H5	110.835
H1	O3	H6	110.835	O2	H1	O3	172.144
H5	O3	H6	105.472

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

using model chemistry: B3LYP_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
	-0.031	-2.659	0.000	2.659
CHELPG
AIM
ESP

	x	y	z
x	1.226	0.003	0.000
y	0.003	1.224	0.000
z	0.000	0.000	1.366

<r²>	54.336
(<r²>)^1/2	7.371

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

using model chemistry: B3LYP_cp_opt/6-311+G(3df,2pd)

States and conformations

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