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	hartrees
Energy at 0K	-152.069510
Energy at 298.15K	-152.062501
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4246	3839	146.62
2	A'	4145	3748	28.04
3	A'	4100	3708	210.61
4	A'	1760	1591	100.80
5	A'	1742	1575	128.68
6	A'	339	306	154.07
7	A'	174	158	127.71
8	A'	146	132	189.96
9	A"	4262	3854	122.95
10	A"	623	563	238.08
11	A"	159	144	88.67
12	A"	134	121	117.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.555	0.000
O2	0.004	1.490	0.000
O3	0.004	-1.404	0.000
H4	0.846	1.912	0.000
H5	-0.537	-1.577	0.756
H6	-0.537	-1.577	-0.756

	H1	O2	O3	H4	H5	H6
H1		0.9494	1.9668	1.5161	2.3699	2.3699
O2	0.9494		2.8948	0.9421	3.2050	3.2050
O3	1.9668	2.8948		3.4214	0.9454	0.9454
H4	1.5161	0.9421	3.4214		3.8282	3.8282
H5	2.3699	3.2050	0.9454	3.8282		1.5118
H6	2.3699	3.2050	0.9454	3.8282	1.5118

Number	Element	Mulliken
1	H	0.438
2	O	-0.784
3	O	-0.777
4	H	0.358
5	H	0.382
6	H	0.382

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

using model chemistry: HF_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
	0.345	-3.316	0.000	3.334
CHELPG
AIM
ESP

<r²>	55.923
(<r²>)^1/2	7.478

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

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

States and conformations

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