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	hartrees
Energy at 0K	-152.180561
Energy at 298.15K	-152.184138
HF Energy	-152.180561
Nuclear repulsion energy	39.001300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3766	38.21
2	A'	3724	3678	19.43
3	A'	3485	3442	515.35
4	A'	1582	1562	44.64
5	A'	1551	1532	72.85
6	A'	465	460	21.66
7	A'	274	270	68.75
8	A'	91	90	377.77
9	A"	3828	3781	77.11
10	A"	786	776	113.10
11	A"	183	181	202.80
12	A"	131i	129i	16.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.164	0.424	0.000
O2	0.006	1.397	0.000
O3	0.006	-1.319	0.000
H4	0.895	1.781	0.000
H5	-0.579	-1.416	0.770
H6	-0.579	-1.416	-0.770

	H1	O2	O3	H4	H5	H6
H1		0.9857	1.7498	1.5406	2.1288	2.1288
O2	0.9857		2.7156	0.9679	2.9748	2.9748
O3	1.7498	2.7156		3.2240	0.9715	0.9715
H4	1.5406	0.9679	3.2240		3.6033	3.6033
H5	2.1288	2.9748	0.9715	3.6033		1.5390
H6	2.1288	2.9748	0.9715	3.6033	1.5390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.100	H1	O3	H5	98.905
H1	O3	H6	98.905	O2	H1	O3	165.567
H5	O3	H6	104.767

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

using model chemistry: LSDA/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	0.231
2	O	-0.551
3	O	-0.487
4	H	0.241
5	H	0.283
6	H	0.283

	x	y	z	Total
	-0.341	-2.227	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	1.846	0.377	0.000
y	0.377	2.389	0.000
z	0.000	0.000	1.751

<r²>	47.192
(<r²>)^1/2	6.870

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

using model chemistry: LSDA/6-311G**

States and conformations

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