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	hartrees
Energy at 0K	-151.248081
Energy at 298.15K
HF Energy	-151.248081
Nuclear repulsion energy	40.242567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3445	5.02
2	A'	3333	3278	2.83
3	A'	3101	3050	257.91
4	A'	1652	1625	72.77
5	A'	1615	1589	64.68
6	A'	847	833	159.74
7	A'	507	498	377.56
8	A'	273	268	254.14
9	A"	3417	3361	7.96
10	A"	1040	1023	65.43
11	A"	259	254	303.26
12	A"	343i	338i	12.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.464	0.000
O2	0.004	1.455	0.000
O3	0.004	-1.368	0.000
H4	0.906	1.880	0.000
H5	-0.573	-1.520	0.802
H6	-0.573	-1.520	-0.802

	H1	O2	O3	H4	H5	H6
H1		1.0050	1.8396	1.5967	2.2643	2.2643
O2	1.0050		2.8238	0.9966	3.1348	3.1348
O3	1.8396	2.8238		3.3712	0.9998	0.9998
H4	1.5967	0.9966	3.3712		3.7931	3.7931
H5	2.2643	3.1348	0.9998	3.7931		1.6046
H6	2.2643	3.1348	0.9998	3.7931	1.6046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.827	H1	O3	H5	101.659
H1	O3	H6	101.659	O2	H1	O3	165.489
H5	O3	H6	106.732

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	H	0.304
2	O	-0.712
3	O	-0.608
4	H	0.332
5	H	0.342
6	H	0.342

	x	y	z	Total
	0.299	1.207	0.000	1.243
CHELPG
AIM
ESP

	x	y	z
x	1.213	0.260	0.000
y	0.260	2.478	0.000
z	0.000	0.000	1.175

<r²>	38.221
(<r²>)^1/2	6.182

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

using model chemistry: LSDA/3-21G

States and conformations

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