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	hartrees
Energy at 0K	-152.122918
Energy at 298.15K	-152.125550
HF Energy	-152.122918
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.212707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4231	3844	136.85
2	A'	4141	3762	23.31
3	A'	4102	3727	196.68
4	A'	1769	1608	71.00
5	A'	1750	1590	108.43
6	A'	332	302	84.07
7	A'	160	146	202.52
8	A'	135	123	99.85
9	A"	4241	3853	112.57
10	A"	581	528	157.86
11	A"	147	134	45.62
12	A"	128	117	136.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.058	0.639	0.000
O2	-0.004	1.582	0.000
O3	-0.004	-1.448	0.000
H4	0.878	1.905	0.000
H5	-0.438	-1.805	0.754
H6	-0.438	-1.805	-0.754

	H1	O2	O3	H4	H5	H6
H1		0.9440	2.0887	1.5079	2.6061	2.6061
O2	0.9440		3.0298	0.9391	3.4968	3.4968
O3	2.0887	3.0298		3.4674	0.9406	0.9406
H4	1.5079	0.9391	3.4674		4.0084	4.0084
H5	2.6061	3.4968	0.9406	4.0084		1.5082
H6	2.6061	3.4968	0.9406	4.0084	1.5082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.403	H1	O3	H5	113.143
H1	O3	H6	113.143	O2	H1	O3	174.547
H5	O3	H6	106.586

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.383
2	O	-0.586
3	O	-0.445
4	H	0.213
5	H	0.218
6	H	0.218

	x	y	z	Total
	0.089	-2.761	0.000	2.762
CHELPG
AIM
ESP

	x	y	z
x	2.135	0.128	0.000
y	0.128	2.478	0.000
z	0.000	0.000	2.200

<r²>	56.928
(<r²>)^1/2	7.545

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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