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	hartrees
Energy at 0K	-152.930793
Energy at 298.15K	-152.933596
HF Energy	-152.930793
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.598190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3728	63.84
2	A'	3792	3653	12.37
3	A'	3679	3544	303.07
4	A'	1630	1570	46.35
5	A'	1609	1550	87.18
6	A'	368	355	109.00
7	A'	195	187	53.09
8	A'	157	151	251.90
9	A"	3897	3754	70.67
10	A"	651	627	173.60
11	A"	145	139	187.12
12	A"	136	131	8.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.545	0.000
O2	0.004	1.503	0.000
O3	0.004	-1.413	0.000
H4	0.879	1.905	0.000
H5	-0.558	-1.585	0.766
H6	-0.558	-1.585	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9712	1.9651	1.5347	2.3772	2.3772
O2	0.9712		2.9157	0.9626	3.2306	3.2306
O3	1.9651	2.9157		3.4315	0.9659	0.9659
H4	1.5347	0.9626	3.4315		3.8513	3.8513
H5	2.3772	3.2306	0.9659	3.8513		1.5324
H6	2.3772	3.2306	0.9659	3.8513	1.5324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.054	H1	O3	H5	103.042
H1	O3	H6	103.042	O2	H1	O3	165.577
H5	O3	H6	104.991

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

using model chemistry: B3LYPultrafine/TZVP

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	0.280
2	O	-0.566
3	O	-0.551
4	H	0.258
5	H	0.290
6	H	0.290

	x	y	z	Total
	0.069	-3.185	0.000	3.185
CHELPG
AIM
ESP

	x	y	z
x	1.863	0.281	0.000
y	0.281	2.383	0.000
z	0.000	0.000	1.875

<r²>	53.254
(<r²>)^1/2	7.298

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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