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	hartrees
Energy at 0K	-152.939405
Energy at 298.15K	-152.932546
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3764	84.44
2	A	3870	3745	85.10
3	A	3791	3668	10.41
4	A	3674	3555	335.86
5	A	1647	1594	38.60
6	A	1628	1575	92.04
7	A	626	606	94.48
8	A	363	351	51.01
9	A	187	180	190.99
10	A	157	152	88.73
11	A	156	151	19.21
12	A	130	126	147.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.109	0.551	0.000
O2	0.006	1.516	0.000
O3	0.006	-1.416	0.000
H4	0.902	1.866	0.000
H5	-0.553	-1.611	0.763
H6	-0.553	-1.611	-0.763

	H1	O2	O3	H4	H5	H6
H1		0.9703	1.9696	1.5353	2.3859	2.3859
O2	0.9703		2.9317	0.9618	3.2664	3.2664
O3	1.9696	2.9317		3.4016	0.9652	0.9652
H4	1.5353	0.9618	3.4016		3.8449	3.8449
H5	2.3859	3.2664	0.9652	3.8449		1.5253
H6	2.3859	3.2664	0.9652	3.8449	1.5253

Number	Element	Mulliken
1	H	0.263
2	O	-0.418
3	O	-0.356
4	H	0.152
5	H	0.179
6	H	0.179

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

using model chemistry: B3LYPultrafine_cp/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-2.625	0.010	0.153	2.630
CHELPG
AIM
ESP

<r²>	53.862
(<r²>)^1/2	7.339

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

using model chemistry: B3LYPultrafine_cp/aug-cc-pVTZ

States and conformations

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