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	hartrees
Energy at 0K	-76.322472
Energy at 298.15K	-76.325461
HF Energy	-76.322472
Nuclear repulsion energy	9.005684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3657	34.85
2	A'	3626	3574	3.70
3	A'	3483	3433	301.45
4	A'	1716	1692	57.24
5	A'	1680	1656	83.36
6	A'	430	424	59.42
7	A'	226	223	176.74
8	A'	177	174	160.16
9	A"	3747	3693	32.46
10	A"	696	686	139.50
11	A"	179	176	2.28
12	A"	130	128	194.08

Atom	x (Å)	y (Å)	z (Å)
H1	0.096	0.521	0.000
O2	0.005	1.504	0.000
O3	0.005	-1.390	0.000
H4	0.933	1.805	0.000
H5	-0.556	-1.620	0.767
H6	-0.556	-1.620	-0.767

	H1	O2	O3	H4	H5	H6
H1		0.9877	1.9125	1.5337	2.3652	2.3652
O2	0.9877		2.8939	0.9758	3.2652	3.2652
O3	1.9125	2.8939		3.3273	0.9776	0.9776
H4	1.5337	0.9758	3.3273		3.8130	3.8130
H5	2.3652	3.2652	0.9776	3.8130		1.5333
H6	2.3652	3.2652	0.9776	3.8130	1.5333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.722	H1	O3	H5	105.202
H1	O3	H6	105.202	O2	H1	O3	172.009
H5	O3	H6	103.296

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

using model chemistry: PBEPBE_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
	-0.307	-2.754	0.000	2.771
CHELPG
AIM
ESP

	x	y	z
x	0.778	0.143	0.000
y	0.143	0.487	0.000
z	0.000	0.000	1.127

<r²>	52.370
(<r²>)^1/2	7.237

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

using model chemistry: PBEPBE_cp_opt/6-31G*

States and conformations

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