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	hartrees
Energy at 0K	-76.466194
Energy at 298.15K	-76.468971
HF Energy	-76.466194
Nuclear repulsion energy	9.144534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3754	86.60
2	A'	3796	3682	10.75
3	A'	3677	3567	330.80
4	A'	1647	1598	39.14
5	A'	1627	1578	91.41
6	A'	362	351	51.89
7	A'	188	182	197.00
8	A'	158	153	81.98
9	A"	3895	3778	84.26
10	A"	624	605	94.16
11	A"	150	146	26.77
12	A"	130	126	139.61

Atom	x (Å)	y (Å)	z (Å)
H1	0.087	0.558	0.000
O2	-0.001	1.523	0.000
O3	-0.001	-1.396	0.000
H4	0.899	1.862	0.000
H5	-0.486	-1.718	0.766
H6	-0.486	-1.718	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9698	1.9559	1.5361	2.4684	2.4684
O2	0.9698		2.9198	0.9609	3.3658	3.3658
O3	1.9559	2.9198		3.3799	0.9622	0.9622
H4	1.5361	0.9609	3.3799		3.9138	3.9138
H5	2.4684	3.3658	0.9622	3.9138		1.5318
H6	2.4684	3.3658	0.9622	3.9138	1.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.423	H1	O3	H5	110.881
H1	O3	H6	110.881	O2	H1	O3	172.246
H5	O3	H6	105.494

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

using model chemistry: B3LYP_cp_opt/aug-cc-pVTZ

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
	-0.050	-2.642	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	1.429	0.023	0.000
y	0.023	1.410	0.000
z	0.000	0.000	1.525

<r²>	53.981
(<r²>)^1/2	7.347

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

using model chemistry: B3LYP_cp_opt/aug-cc-pVTZ

States and conformations

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