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	hartrees
Energy at 0K	-152.128228
Energy at 298.15K	-152.121000
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4201	3825	133.95
2	A'	4116	3747	20.79
3	A'	4072	3707	190.75
4	A'	1765	1607	74.70
5	A'	1749	1592	104.12
6	A'	309	282	95.47
7	A'	151	138	200.03
8	A'	130	119	76.64
9	A"	4215	3837	112.27
10	A"	554	505	152.37
11	A"	138	126	92.49
12	A"	113	103	76.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.558	0.000
O2	0.004	1.492	0.000
O3	0.004	-1.406	0.000
H4	0.851	1.900	0.000
H5	-0.542	-1.574	0.750
H6	-0.542	-1.574	-0.750

	H1	O2	O3	H4	H5	H6
H1		0.9478	1.9710	1.5055	2.3697	2.3697
O2	0.9478		2.8976	0.9400	3.2033	3.2033
O3	1.9710	2.8976		3.4129	0.9431	0.9431
H4	1.5055	0.9400	3.4129		3.8178	3.8178
H5	2.3697	3.2033	0.9431	3.8178		1.5001
H6	2.3697	3.2033	0.9431	3.8178	1.5001

Number	Element	Mulliken
1	H	0.301
2	O	-0.468
3	O	-0.423
4	H	0.181
5	H	0.205
6	H	0.205

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

using model chemistry: HF_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
	0.231	-2.937	0.000	2.946
CHELPG
AIM
ESP

<r²>	57.402
(<r²>)^1/2	7.576

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

using model chemistry: HF_cp/aug-cc-pVTZ

States and conformations

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