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	hartrees
Energy at 0K	-152.028981
Energy at 298.15K	-152.021924
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4162	3740	113.23
2	A'	4066	3653	30.20
3	A'	4029	3620	185.05
4	A'	1853	1665	104.03
5	A'	1824	1639	114.69
6	A'	383	345	94.95
7	A'	182	163	116.84
8	A'	135	121	267.51
9	A"	4180	3755	89.95
10	A"	619	556	217.23
11	A"	142	127	157.19
12	A"	115	103	60.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.551	0.000
O2	0.004	1.490	0.000
O3	0.004	-1.404	0.000
H4	0.861	1.892	0.000
H5	-0.548	-1.567	0.755
H6	-0.548	-1.567	-0.755

	H1	O2	O3	H4	H5	H6
H1		0.9530	1.9618	1.5085	2.3603	2.3603
O2	0.9530		2.8935	0.9464	3.1967	3.1967
O3	1.9618	2.8935		3.4049	0.9493	0.9493
H4	1.5085	0.9464	3.4049		3.8102	3.8102
H5	2.3603	3.1967	0.9493	3.8102		1.5095
H6	2.3603	3.1967	0.9493	3.8102	1.5095

Number	Element	Mulliken
1	H	0.475
2	O	-0.925
3	O	-0.874
4	H	0.424
5	H	0.450
6	H	0.450

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

using model chemistry: HF_cp/6-31G*

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
	-0.154	-2.687	0.000	2.691
CHELPG
AIM
ESP

<r²>	54.590
(<r²>)^1/2	7.388

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

using model chemistry: HF_cp/6-31G*

States and conformations

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