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	hartrees
Energy at 0K	-151.951926
Energy at 298.15K	-151.946209
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3458	9.72
2	A	3515	3391	22.50
3	A	3452	3331	0.85
4	A	3261	3146	334.37
5	A	1750	1689	41.65
6	A	1685	1626	58.55
7	A	889	858	153.48
8	A	555	536	42.93
9	A	296	286	168.70
10	A	226	218	130.41
11	A	207	199	287.69
12	A	81	78	99.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.070	0.511	0.000
O2	0.007	1.504	0.000
O3	0.007	-1.396	0.000
H4	0.942	1.833	0.000
H5	-0.560	-1.603	0.792
H6	-0.560	-1.603	-0.792

	H1	O2	O3	H4	H5	H6
H1		0.9949	1.9074	1.5840	2.3429	2.3429
O2	0.9949		2.8993	0.9918	3.2552	3.2552
O3	1.9074	2.8993		3.3611	0.9954	0.9954
H4	1.5840	0.9918	3.3611		3.8319	3.8319
H5	2.3429	3.2552	0.9954	3.8319		1.5841
H6	2.3429	3.2552	0.9954	3.8319	1.5841

Number	Element	Mulliken
1	H	0.309
2	O	-0.712
3	O	-0.601
4	H	0.297
5	H	0.354
6	H	0.354

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

using model chemistry: B3LYPultrafine_cp/3-21G

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
	-2.806	0.223	0.076	2.815
CHELPG
AIM
ESP

<r²>	47.882
(<r²>)^1/2	6.920

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

using model chemistry: B3LYPultrafine_cp/3-21G

States and conformations

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