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	hartrees
Energy at 0K	-75.886420
Energy at 298.15K	-75.889495
HF Energy	-75.886420
Nuclear repulsion energy	8.756695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3362	27.77
2	A'	3339	3309	13.44
3	A'	3103	3075	265.71
4	A'	1710	1695	50.87
5	A'	1655	1640	38.68
6	A'	446	442	117.47
7	A'	235	233	6.38
8	A'	184	182	287.17
9	A"	3485	3454	0.57
10	A"	780	773	206.04
11	A"	187	185	18.62
12	A"	123	122	153.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.010	0.467	0.000
O2	-0.005	1.490	0.000
O3	-0.005	-1.326	0.000
H4	0.975	1.722	0.000
H5	-0.455	-1.751	0.792
H6	-0.455	-1.751	-0.792

	H1	O2	O3	H4	H5	H6
H1		1.0239	1.7927	1.5837	2.3999	2.3999
O2	1.0239		2.8164	1.0068	3.3666	3.3666
O3	1.7927	2.8164		3.2016	1.0052	1.0052
H4	1.5837	1.0068	3.2016		3.8382	3.8382
H5	2.3999	3.3666	1.0052	3.8382		1.5840
H6	2.3999	3.3666	1.0052	3.8382	1.5840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.498	H1	O3	H5	115.205
H1	O3	H6	115.205	O2	H1	O3	178.753
H5	O3	H6	103.974

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

using model chemistry: PBEPBE_cp_opt/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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	x	y	z	Total
	-0.082	-4.043	0.000	4.044
CHELPG
AIM
ESP

	x	y	z
x	0.425	0.287	0.000
y	0.287	0.391	0.000
z	0.000	0.000	1.136

<r²>	50.637
(<r²>)^1/2	7.116

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

using model chemistry: PBEPBE_cp_opt/3-21G

States and conformations

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