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	hartrees
Energy at 0K	-76.380337
Energy at 298.15K	-76.383076
HF Energy	-76.380337
Nuclear repulsion energy	9.066644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3734	67.15
2	A'	3694	3657	7.17
3	A'	3536	3500	386.45
4	A'	1611	1595	27.84
5	A'	1591	1575	84.37
6	A'	375	371	35.63
7	A'	188	186	147.79
8	A'	155	154	130.26
9	A"	3794	3756	71.82
10	A"	639	633	75.57
11	A"	131	130	30.67
12	A"	116	115	129.28

Atom	x (Å)	y (Å)	z (Å)
H1	0.104	0.533	0.000
O2	0.003	1.508	0.000
O3	0.003	-1.392	0.000
H4	0.911	1.846	0.000
H5	-0.529	-1.657	0.768
H6	-0.529	-1.657	-0.768

	H1	O2	O3	H4	H5	H6
H1		0.9804	1.9273	1.5413	2.4052	2.4052
O2	0.9804		2.8998	0.9692	3.2998	3.2998
O3	1.9273	2.8998		3.3628	0.9708	0.9708
H4	1.5413	0.9692	3.3628		3.8644	3.8644
H5	2.4052	3.2998	0.9708	3.8644		1.5351
H6	2.4052	3.2998	0.9708	3.8644	1.5351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.478	H1	O3	H5	107.549
H1	O3	H6	107.549	O2	H1	O3	171.045
H5	O3	H6	104.498

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

using model chemistry: PBEPBE_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
	-0.166	-2.468	0.000	2.474
CHELPG
AIM
ESP

	x	y	z
x	1.533	0.011	0.000
y	0.011	1.517	0.000
z	0.000	0.000	1.600

<r²>	53.312
(<r²>)^1/2	7.302

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

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