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	hartrees
Energy at 0K	-75.973915
Energy at 298.15K	-75.977007
HF Energy	-75.973915
Nuclear repulsion energy	8.852259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3384	28.55
2	A'	3453	3332	6.90
3	A'	3283	3167	238.70
4	A'	1739	1678	65.73
5	A'	1690	1630	43.00
6	A'	425	410	149.55
7	A'	224	216	13.31
8	A'	199	192	281.42
9	A"	3595	3469	2.04
10	A"	761	734	238.66
11	A"	198	191	29.83
12	A"	134	129	138.44

Atom	x (Å)	y (Å)	z (Å)
H1	-0.014	0.494	0.000
O2	-0.012	1.501	0.000
O3	-0.012	-1.328	0.000
H4	0.955	1.739	0.000
H5	-0.377	-1.808	0.790
H6	-0.377	-1.808	-0.790

	H1	O2	O3	H4	H5	H6
H1		1.0076	1.8219	1.5778	2.4606	2.4606
O2	1.0076		2.8295	0.9956	3.4220	3.4220
O3	1.8219	2.8295		3.2158	0.9941	0.9941
H4	1.5778	0.9956	3.2158		3.8705	3.8705
H5	2.4606	3.4220	0.9941	3.8705		1.5801
H6	2.4606	3.4220	0.9941	3.8705	1.5801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.923	H1	O3	H5	118.839
H1	O3	H6	118.839	O2	H1	O3	179.811
H5	O3	H6	105.266

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

using model chemistry: B3LYP_cp_opt/3-21G

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
	0.220	-4.230	0.000	4.236
CHELPG
AIM
ESP

	x	y	z
x	0.314	0.255	0.000
y	0.255	0.454	0.000
z	0.000	0.000	1.114

<r²>	51.103
(<r²>)^1/2	7.149

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

using model chemistry: B3LYP_cp_opt/3-21G

States and conformations

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