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	hartrees
Energy at 0K	-152.896795
Energy at 298.15K	-152.899576
HF Energy	-152.896795
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.503147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3759	87.53
2	A'	3789	3677	10.71
3	A'	3672	3563	337.94
4	A'	1638	1589	37.07
5	A'	1617	1569	87.28
6	A'	359	348	52.26
7	A'	183	178	140.53
8	A'	155	150	136.99
9	A"	3896	3780	82.27
10	A"	634	615	93.04
11	A"	157	153	16.92
12	A"	131	127	149.80

Atom	x (Å)	y (Å)	z (Å)
H1	0.127	0.548	0.000
O2	0.006	1.514	0.000
O3	0.006	-1.416	0.000
H4	0.899	1.878	0.000
H5	-0.558	-1.604	0.764
H6	-0.558	-1.604	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9731	1.9682	1.5372	2.3840	2.3840
O2	0.9731		2.9299	0.9644	3.2587	3.2587
O3	1.9682	2.9299		3.4131	0.9677	0.9677
H4	1.5372	0.9644	3.4131		3.8505	3.8505
H5	2.3840	3.2587	0.9677	3.8505		1.5279
H6	2.3840	3.2587	0.9677	3.8505	1.5279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.015	H1	O3	H5	103.258
H1	O3	H6	103.258	O2	H1	O3	169.275
H5	O3	H6	104.276

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

using model chemistry: B3LYPultrafine/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	0.135
2	O	-0.197
3	O	-0.228
4	H	0.062
5	H	0.114
6	H	0.114

	x	y	z	Total
	-0.065	-2.657	0.000	2.657
CHELPG
AIM
ESP

	x	y	z
x	2.708	0.171	0.000
y	0.171	3.249	0.000
z	0.000	0.000	2.753

<r²>	53.730
(<r²>)^1/2	7.330

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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