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	hartrees
Energy at 0K	-152.652414
Energy at 298.15K	-152.646116
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3659	34.89
2	A'	3615	3563	6.60
3	A'	3476	3427	280.61
4	A'	1710	1686	87.78
5	A'	1681	1657	42.25
6	A'	502	495	16.66
7	A'	255	251	207.34
8	A'	124	122	261.36
9	A"	3732	3678	38.05
10	A"	711	701	92.39
11	A"	192	189	213.62
12	A"	135i	133i	18.26

Atom	x (Å)	y (Å)	z (Å)
H1	0.081	0.537	0.000
O2	0.008	1.516	0.000
O3	0.008	-1.409	0.000
H4	0.937	1.811	0.000
H5	-0.571	-1.604	0.764
H6	-0.571	-1.604	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9825	1.9468	1.5349	2.3649	2.3649
O2	0.9825		2.9251	0.9747	3.2644	3.2644
O3	1.9468	2.9251		3.3512	0.9782	0.9782
H4	1.5349	0.9747	3.3512		3.8106	3.8106
H5	2.3649	3.2644	0.9782	3.8106		1.5286
H6	2.3649	3.2644	0.9782	3.8106	1.5286

Number	Element	Mulliken
1	H	0.374
2	O	-0.818
3	O	-0.731
4	H	0.370
5	H	0.403
6	H	0.403

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

using model chemistry: PBEPBE_cp/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.269	-1.256	0.000	1.284
CHELPG
AIM
ESP

<r²>	49.695
(<r²>)^1/2	7.050

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

using model chemistry: PBEPBE_cp/6-31G*

States and conformations

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