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	hartrees
Energy at 0K	-152.055125
Energy at 298.15K
HF Energy	-152.055125
Nuclear repulsion energy	38.098866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3612	33.37
2	A'	3587	3514	0.53
3	A'	3255	3189	558.87
4	A'	1582	1550	59.57
5	A'	1538	1507	122.31
6	A'	501	491	96.22
7	A'	310	304	24.82
8	A'	147	144	463.88
9	A"	3757	3681	65.55
10	A"	905	886	229.43
11	A"	178	175	260.49
12	A"	55i	53i	3.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.094	0.377	0.000
O2	-0.004	1.378	0.000
O3	-0.004	-1.254	0.000
H4	0.882	1.798	0.000
H5	-0.456	-1.583	0.807
H6	-0.456	-1.583	-0.807

	H1	O2	O3	H4	H5	H6
H1		1.0055	1.6335	1.6251	2.1894	2.1894
O2	1.0055		2.6313	0.9804	3.1014	3.1014
O3	1.6335	2.6313		3.1779	0.9817	0.9817
H4	1.6251	0.9804	3.1779		3.7243	3.7243
H5	2.1894	3.1014	0.9817	3.7243		1.6141
H6	2.1894	3.1014	0.9817	3.7243	1.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	109.820	H1	O3	H5	111.227
H1	O3	H6	111.227	O2	H1	O3	170.973
H5	O3	H6	110.598

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

using model chemistry: LSDA/6-31G

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	0.380
2	O	-0.814
3	O	-0.723
4	H	0.345
5	H	0.406
6	H	0.406

	x	y	z	Total
	-0.037	-3.760	0.000	3.760
CHELPG
AIM
ESP

	x	y	z
x	1.337	0.566	0.000
y	0.566	1.970	0.000
z	0.000	0.000	1.275

<r²>	45.785
(<r²>)^1/2	6.766

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

using model chemistry: LSDA/6-31G

States and conformations

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