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	hartrees
Energy at 0K	-152.824182
Energy at 298.15K	-152.817506
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3652	49.11
2	A'	3720	3563	10.11
3	A'	3622	3470	251.44
4	A'	1740	1667	85.10
5	A'	1710	1638	63.24
6	A'	465	446	23.08
7	A'	234	224	179.87
8	A'	132	126	266.19
9	A"	3834	3673	45.66
10	A"	686	658	122.16
11	A"	174	166	202.89
12	A"	62i	59i	25.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.079	0.544	0.000
O2	0.007	1.515	0.000
O3	0.007	-1.408	0.000
H4	0.927	1.816	0.000
H5	-0.562	-1.607	0.762
H6	-0.562	-1.607	-0.762

	H1	O2	O3	H4	H5	H6
H1		0.9742	1.9534	1.5290	2.3696	2.3696
O2	0.9742		2.9237	0.9678	3.2634	3.2634
O3	1.9534	2.9237		3.3532	0.9713	0.9713
H4	1.5290	0.9678	3.3532		3.8094	3.8094
H5	2.3696	3.2634	0.9713	3.8094		1.5239
H6	2.3696	3.2634	0.9713	3.8094	1.5239

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: B3LYPultrafine_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
	-0.315	-1.690	0.000	1.719
CHELPG
AIM
ESP

<r²>	50.876
(<r²>)^1/2	7.133

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

using model chemistry: B3LYPultrafine_cp/6-31G*

States and conformations

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