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	hartrees
Energy at 0K	-76.348609
Energy at 298.15K	-76.351421
HF Energy	-76.348609
Nuclear repulsion energy	9.039063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3758	74.60
2	A'	3707	3665	10.45
3	A'	3561	3521	370.04
4	A'	1595	1577	40.97
5	A'	1579	1561	110.44
6	A'	392	387	58.34
7	A'	200	198	251.63
8	A'	155	153	146.65
9	A"	3827	3784	71.09
10	A"	654	647	136.36
11	A"	151	149	179.56
12	A"	122	121	47.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.128	0.535	0.000
O2	0.002	1.509	0.000
O3	0.002	-1.398	0.000
H4	0.900	1.882	0.000
H5	-0.531	-1.654	0.774
H6	-0.531	-1.654	-0.774

	H1	O2	O3	H4	H5	H6
H1		0.9829	1.9370	1.5526	2.4127	2.4127
O2	0.9829		2.9076	0.9717	3.2995	3.2995
O3	1.9370	2.9076		3.4009	0.9735	0.9735
H4	1.5526	0.9717	3.4009		3.8918	3.8918
H5	2.4127	3.2995	0.9735	3.8918		1.5472
H6	2.4127	3.2995	0.9735	3.8918	1.5472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.183	H1	O3	H5	107.303
H1	O3	H6	107.303	O2	H1	O3	168.886
H5	O3	H6	105.243

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

using model chemistry: PBEPBE_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
	-0.098	-2.585	0.000	2.587
CHELPG
AIM
ESP

	x	y	z
x	1.031	-0.020	0.000
y	-0.020	1.063	0.000
z	0.000	0.000	1.196

<r²>	53.630
(<r²>)^1/2	7.323

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

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

States and conformations

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