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	hartrees
Energy at 0K	-152.935606
Energy at 298.15K	-152.938419
HF Energy	-152.935606
Nuclear repulsion energy	36.592013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3848	70.15
2	A'	3769	3769	8.11
3	A'	3631	3631	346.24
4	A'	1661	1661	33.04
5	A'	1642	1642	87.17
6	A'	375	375	43.43
7	A'	189	189	205.19
8	A'	159	159	75.82
9	A"	3869	3869	72.77
10	A"	643	643	85.87
11	A"	157	157	10.91
12	A"	129	129	152.99

Atom	x (Å)	y (Å)	z (Å)
H1	0.101	0.545	0.000
O2	0.001	1.512	0.000
O3	0.001	-1.391	0.000
H4	0.900	1.854	0.000
H5	-0.506	-1.685	0.765
H6	-0.506	-1.685	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9723	1.9380	1.5340	2.4347	2.4347
O2	0.9723		2.9025	0.9622	3.3265	3.3265
O3	1.9380	2.9025		3.3672	0.9638	0.9638
H4	1.5340	0.9622	3.3672		3.8849	3.8849
H5	2.4347	3.3265	0.9638	3.8849		1.5295
H6	2.4347	3.3265	0.9638	3.8849	1.5295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.933	H1	O3	H5	109.436
H1	O3	H6	109.436	O2	H1	O3	171.131
H5	O3	H6	105.026

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	0.182
2	O	-0.487
3	O	-0.522
4	H	0.261
5	H	0.283
6	H	0.283

	x	y	z	Total
	-0.106	-2.540	0.000	2.542
CHELPG
AIM
ESP

	x	y	z
x	2.817	0.151	0.000
y	0.151	3.347	0.000
z	0.000	0.000	2.862

<r²>	53.327
(<r²>)^1/2	7.303

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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