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	hartrees
Energy at 0K	-76.010742
Energy at 298.15K	-76.013445
HF Energy	-76.010742
Nuclear repulsion energy	9.280718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4162	3739	104.82
2	A'	4069	3656	24.94
3	A'	4027	3618	190.08
4	A'	1856	1668	106.93
5	A'	1827	1642	120.17
6	A'	352	317	139.38
7	A'	177	159	153.81
8	A'	144	130	179.03
9	A"	4183	3759	84.97
10	A"	617	554	235.06
11	A"	153	137	39.83
12	A"	125	112	159.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.026	0.621	0.000
O2	-0.005	1.573	0.000
O3	-0.005	-1.428	0.000
H4	0.900	1.851	0.000
H5	-0.425	-1.816	0.756
H6	-0.425	-1.816	-0.756

	H1	O2	O3	H4	H5	H6
H1		0.9519	2.0489	1.5086	2.5910	2.5910
O2	0.9519		3.0001	0.9466	3.4970	3.4970
O3	2.0489	3.0001		3.4011	0.9480	0.9480
H4	1.5086	0.9466	3.4011		3.9713	3.9713
H5	2.5910	3.4970	0.9480	3.9713		1.5124
H6	2.5910	3.4970	0.9480	3.9713	1.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.234	H1	O3	H5	114.590
H1	O3	H6	114.590	O2	H1	O3	177.264
H5	O3	H6	105.811

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

using model chemistry: HF_cp_opt/6-31G*

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
	0.110	-3.273	0.000	3.275
CHELPG
AIM
ESP

	x	y	z
x	0.573	0.149	0.000
y	0.149	0.550	0.000
z	0.000	0.000	0.993

<r²>	55.789
(<r²>)^1/2	7.469

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

using model chemistry: HF_cp_opt/6-31G*

States and conformations

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