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	hartrees
Energy at 0K	-152.883755
Energy at 298.15K	-152.886611
HF Energy	-152.883755
Nuclear repulsion energy	36.593705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3706	69.00
2	A'	3745	3623	7.50
3	A'	3605	3487	353.89
4	A'	1652	1598	30.90
5	A'	1630	1577	82.18
6	A'	381	368	42.87
7	A'	192	185	192.57
8	A'	163	158	87.92
9	A"	3853	3727	67.17
10	A"	655	633	82.96
11	A"	162	157	3.40
12	A"	135	131	162.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.023	0.540	0.000
O2	0.006	1.517	0.000
O3	0.006	-1.393	0.000
H4	0.936	1.778	0.000
H5	-0.524	-1.656	0.767
H6	-0.524	-1.656	-0.767

	H1	O2	O3	H4	H5	H6
H1		0.9771	1.9332	1.5384	2.3901	2.3901
O2	0.9771		2.9101	0.9668	3.3076	3.3076
O3	1.9332	2.9101		3.3049	0.9685	0.9685
H4	1.5384	0.9668	3.3049		3.8101	3.8101
H5	2.3901	3.3076	0.9685	3.8101		1.5339
H6	2.3901	3.3076	0.9685	3.8101	1.5339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.635	H1	O3	H5	106.083
H1	O3	H6	106.083	O2	H1	O3	178.455
H5	O3	H6	104.735

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.177
2	O	-0.269
3	O	-0.314
4	H	0.101
5	H	0.153
6	H	0.153

	x	y	z	Total
	-0.144	-2.526	0.000	2.530
CHELPG
AIM
ESP

	x	y	z
x	2.749	0.174	0.000
y	0.174	3.320	0.000
z	0.000	0.000	2.791

<r²>	53.022
(<r²>)^1/2	7.282

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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