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	hartrees
Energy at 0K	-152.876368
Energy at 298.15K	-152.869637
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3758	92.65
2	A'	3809	3673	13.83
3	A'	3693	3561	338.18
4	A'	1634	1575	49.82
5	A'	1616	1558	120.40
6	A'	389	375	101.69
7	A'	204	197	173.20
8	A'	170	164	146.96
9	A"	3925	3785	87.32
10	A"	685	660	174.60
11	A"	181	174	46.14
12	A"	143	137	166.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	0.533	0.000
O2	0.004	1.493	0.000
O3	0.004	-1.404	0.000
H4	0.873	1.913	0.000
H5	-0.555	-1.578	0.771
H6	-0.555	-1.578	-0.771

	H1	O2	O3	H4	H5	H6
H1		0.9743	1.9444	1.5480	2.3625	2.3625
O2	0.9743		2.8969	0.9652	3.2156	3.2156
O3	1.9444	2.8969		3.4291	0.9685	0.9685
H4	1.5480	0.9652	3.4291		3.8504	3.8504
H5	2.3625	3.2156	0.9685	3.8504		1.5425
H6	2.3625	3.2156	0.9685	3.8504	1.5425

Number	Element	Mulliken
1	H	0.424
2	O	-0.763
3	O	-0.757
4	H	0.345
5	H	0.375
6	H	0.375

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

using model chemistry: B3LYP_cp/6-31+G**

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
	0.097	-3.062	0.000	3.063
CHELPG
AIM
ESP

<r²>	53.220
(<r²>)^1/2	7.295

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

using model chemistry: B3LYP_cp/6-31+G**

States and conformations

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