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	hartrees
Energy at 0K	-152.706359
Energy at 298.15K	-152.699740
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3756	74.82
2	A'	3710	3668	10.41
3	A'	3551	3510	397.12
4	A'	1599	1581	33.73
5	A'	1582	1564	117.56
6	A'	410	405	82.11
7	A'	214	212	185.27
8	A'	178	176	132.07
9	A"	3829	3785	76.93
10	A"	705	697	151.80
11	A"	186	184	17.08
12	A"	148	146	195.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.145	0.538	0.000
O2	0.005	1.510	0.000
O3	0.005	-1.415	0.000
H4	0.896	1.898	0.000
H5	-0.561	-1.599	0.773
H6	-0.561	-1.599	-0.773

	H1	O2	O3	H4	H5	H6
H1		0.9819	1.9575	1.5539	2.3793	2.3793
O2	0.9819		2.9242	0.9723	3.2526	3.2526
O3	1.9575	2.9242		3.4307	0.9756	0.9756
H4	1.5539	0.9723	3.4307		3.8664	3.8664
H5	2.3793	3.2526	0.9756	3.8664		1.5466
H6	2.3793	3.2526	0.9756	3.8664	1.5466

Number	Element	Mulliken
1	H	0.416
2	O	-0.756
3	O	-0.755
4	H	0.343
5	H	0.376
6	H	0.376

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

using model chemistry: PBEPBE_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
	-0.016	-2.930	0.000	2.930
CHELPG
AIM
ESP

<r²>	52.583
(<r²>)^1/2	7.251

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

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

States and conformations

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