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	hartrees
Energy at 0K	-34.366274
Energy at 298.15K	-34.368968
HF Energy	-34.366274
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	25.620509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3727	49.04
2	A'	3760	3645	5.92
3	A'	3657	3546	249.94
4	A'	1712	1659	62.79
5	A'	1693	1641	111.71
6	A'	405	393	73.66
7	A'	203	197	62.67
8	A'	133	129	321.88
9	A"	3875	3756	42.98
10	A"	673	652	171.28
11	A"	151	147	208.45
12	A"	60	58	14.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.113	0.528	0.000
O2	0.003	1.498	0.000
O3	0.003	-1.389	0.000
H4	0.903	1.856	0.000
H5	-0.532	-1.631	0.772
H6	-0.532	-1.631	-0.772

	H1	O2	O3	H4	H5	H6
H1		0.9767	1.9198	1.5453	2.3821	2.3821
O2	0.9767		2.8870	0.9683	3.2676	3.2676
O3	1.9198	2.8870		3.3674	0.9699	0.9699
H4	1.5453	0.9683	3.3674		3.8493	3.8493
H5	2.3821	3.2676	0.9699	3.8493		1.5439
H6	2.3821	3.2676	0.9699	3.8493	1.5439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.219	H1	O3	H5	106.347
H1	O3	H6	106.347	O2	H1	O3	170.236
H5	O3	H6	105.481

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

using model chemistry: B3LYP/CEP-121G*

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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Number	Element	Mulliken
1	H	0.436
2	O	-0.880
3	O	-0.835
4	H	0.405
5	H	0.437
6	H	0.437

	x	y	z	Total
	-0.187	-2.693	0.000	2.700
CHELPG
AIM
ESP

	x	y	z
x	1.833	0.340	0.000
y	0.340	2.287	0.000
z	0.000	0.000	1.797

<r²>	44.207
(<r²>)^1/2	6.649

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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