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	hartrees
Energy at 0K	-152.851500
Energy at 298.15K
HF Energy	-152.851500
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.918172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3727	45.17
2	A'	3792	3643	9.50
3	A'	3687	3543	252.62
4	A'	1693	1627	72.55
5	A'	1662	1597	63.51
6	A'	451	433	25.79
7	A'	223	214	165.71
8	A'	138	133	251.56
9	A"	3899	3747	46.74
10	A"	672	646	113.20
11	A"	173	166	183.14
12	A"	29i	28i	33.62

Atom	x (Å)	y (Å)	z (Å)
H1	0.068	0.547	0.000
O2	0.008	1.516	0.000
O3	0.008	-1.408	0.000
H4	0.928	1.805	0.000
H5	-0.559	-1.610	0.758
H6	-0.559	-1.610	-0.758

	H1	O2	O3	H4	H5	H6
H1		0.9707	1.9558	1.5236	2.3713	2.3713
O2	0.9707		2.9238	0.9644	3.2667	3.2667
O3	1.9558	2.9238		3.3417	0.9681	0.9681
H4	1.5236	0.9644	3.3417		3.8012	3.8012
H5	2.3713	3.2667	0.9681	3.8012		1.5166
H6	2.3713	3.2667	0.9681	3.8012	1.5166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.870	H1	O3	H5	103.139
H1	O3	H6	103.139	O2	H1	O3	174.690
H5	O3	H6	103.135

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.662
3	O	-0.587
4	H	0.294
5	H	0.325
6	H	0.325

	x	y	z	Total
	-0.328	-1.786	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	1.681	0.318	0.000
y	0.318	2.014	0.000
z	0.000	0.000	1.495

<r²>	51.262
(<r²>)^1/2	7.160

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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