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	hartrees
Energy at 0K	-152.836853
Energy at 298.15K	-152.839895
HF Energy	-152.836853
Nuclear repulsion energy	36.996237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3973	3973	70.21
2	A'	3883	3883	21.81
3	A'	3818	3818	255.46
4	A'	1648	1648	55.93
5	A'	1624	1624	74.32
6	A'	422	422	49.21
7	A'	221	221	101.08
8	A'	137	137	310.43
9	A"	3981	3981	73.25
10	A"	665	665	145.94
11	A"	244	244	207.34
12	A"	148	148	8.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.173	0.526	0.000
O2	0.004	1.476	0.000
O3	0.004	-1.388	0.000
H4	0.876	1.874	0.000
H5	-0.558	-1.551	0.761
H6	-0.558	-1.551	-0.761

	H1	O2	O3	H4	H5	H6
H1		0.9653	1.9217	1.5205	2.3298	2.3298
O2	0.9653		2.8648	0.9581	3.1722	3.1722
O3	1.9217	2.8648		3.3768	0.9604	0.9604
H4	1.5205	0.9581	3.3768		3.7905	3.7905
H5	2.3298	3.1722	0.9604	3.7905		1.5229
H6	2.3298	3.1722	0.9604	3.7905	1.5229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.473	H1	O3	H5	102.718
H1	O3	H6	102.718	O2	H1	O3	164.931
H5	O3	H6	104.898

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

using model chemistry: M06-2X/6-311G**

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	0.260
2	O	-0.557
3	O	-0.514
4	H	0.248
5	H	0.282
6	H	0.282

	x	y	z	Total
	-0.239	-2.168	0.000	2.181
CHELPG
AIM
ESP

	x	y	z
x	1.734	0.313	0.000
y	0.313	2.110	0.000
z	0.000	0.000	1.685

<r²>	51.463
(<r²>)^1/2	7.174

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

using model chemistry: M06-2X/6-311G**

States and conformations

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