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	hartrees
Energy at 0K	-152.830148
Energy at 298.15K
HF Energy	-152.830148
Counterpoise corrected energy	-152.827105
CP Energy at 298.15K	-152.830035
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.958537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3652	49.11
2	A'	3720	3563	10.11
3	A'	3622	3470	251.44
4	A'	1740	1667	85.10
5	A'	1710	1638	63.24
6	A'	465	446	23.08
7	A'	234	224	179.87
8	A'	132	126	266.19
9	A"	3834	3673	45.66
10	A"	686	658	122.16
11	A"	174	166	202.89
12	A"	62i	59i	25.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.079	0.544	0.000
O2	0.007	1.515	0.000
O3	0.007	-1.408	0.000
H4	0.927	1.816	0.000
H5	-0.562	-1.607	0.762
H6	-0.562	-1.607	-0.762

	H1	O2	O3	H4	H5	H6
H1		0.9742	1.9534	1.5290	2.3696	2.3696
O2	0.9742		2.9237	0.9678	3.2634	3.2634
O3	1.9534	2.9237		3.3532	0.9713	0.9713
H4	1.5290	0.9678	3.3532		3.8094	3.8094
H5	2.3696	3.2634	0.9713	3.8094		1.5239
H6	2.3696	3.2634	0.9713	3.8094	1.5239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.875	H1	O3	H5	103.029
H1	O3	H6	103.029	O2	H1	O3	173.649
H5	O3	H6	103.342

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	0.396
2	O	-0.835
3	O	-0.755
4	H	0.376
5	H	0.409
6	H	0.409

	x	y	z	Total
	-0.315	-1.690	0.000	1.719
CHELPG
AIM
ESP

	x	y	z
x	1.642	0.313	0.000
y	0.313	1.981	0.000
z	0.000	0.000	1.457

<r²>	50.876
(<r²>)^1/2	7.133

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)