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	hartrees
Energy at 0K	-151.181491
Energy at 298.15K	-151.174955
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3540	53.71
2	A'	3833	3471	4.95
3	A'	3729	3377	287.25
4	A'	1854	1679	99.41
5	A'	1793	1623	100.45
6	A'	490	444	120.32
7	A'	245	222	99.55
8	A'	201	182	356.74
9	A"	3962	3588	45.70
10	A"	832	753	273.06
11	A"	205	185	7.62
12	A"	151	137	232.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.045	0.490	0.000
O2	-0.001	1.462	0.000
O3	-0.001	-1.335	0.000
H4	0.903	1.802	0.000
H5	-0.464	-1.655	0.786
H6	-0.464	-1.655	-0.786

	H1	O2	O3	H4	H5	H6
H1		0.9732	1.8253	1.5673	2.3405	2.3405
O2	0.9732		2.7968	0.9657	3.2478	3.2478
O3	1.8253	2.7968		3.2645	0.9665	0.9665
H4	1.5673	0.9657	3.2645		3.7996	3.7996
H5	2.3405	3.2478	0.9665	3.7996		1.5717
H6	2.3405	3.2478	0.9665	3.7996	1.5717

Number	Element	Mulliken
1	H	0.393
2	O	-0.802
3	O	-0.724
4	H	0.345
5	H	0.394
6	H	0.394

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

using model chemistry: HF_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
	-0.115	-3.511	0.000	3.513
CHELPG
AIM
ESP

<r²>	49.614
(<r²>)^1/2	7.044

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

using model chemistry: HF_cp/3-21G

States and conformations

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