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	hartrees
Energy at 0K	-152.824165
Energy at 298.15K	-152.817468
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3662	49.08
2	A'	3720	3572	10.10
3	A'	3623	3479	251.81
4	A'	1740	1671	84.90
5	A'	1710	1642	63.41
6	A'	464	445	22.45
7	A'	233	224	173.38
8	A'	129	124	272.75
9	A"	3835	3682	45.63
10	A"	686	659	122.46
11	A"	171	164	206.70
12	A"	68i	65i	21.36

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	0.527	0.000
O2	0.005	1.489	0.000
O3	0.005	-1.401	0.000
H4	0.891	1.879	0.000
H5	-0.571	-1.557	0.766
H6	-0.571	-1.557	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9761	1.9354	1.5307	2.3416	2.3416
O2	0.9761		2.8899	0.9678	3.1935	3.1935
O3	1.9354	2.8899		3.3970	0.9706	0.9706
H4	1.5307	0.9678	3.3970		3.8116	3.8116
H5	2.3416	3.1935	0.9706	3.8116		1.5314
H6	2.3416	3.1935	0.9706	3.8116	1.5314

Number	Element	Mulliken
1	H	0.396
2	O	-0.835
3	O	-0.755
4	H	0.376
5	H	0.409
6	H	0.409

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

using model chemistry: B3LYP_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
	-0.316	-1.697	0.000	1.726
CHELPG
AIM
ESP

<r²>	50.889
(<r²>)^1/2	7.134

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

using model chemistry: B3LYP_cp/6-31G*

States and conformations

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