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	hartrees
Energy at 0K	-152.679961
Energy at 298.15K
HF Energy	-152.679961
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.034697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3730	32.36
2	A'	3689	3639	6.49
3	A'	3543	3494	281.85
4	A'	1662	1639	72.12
5	A'	1632	1610	44.26
6	A'	482	475	18.21
7	A'	240	237	185.34
8	A'	127	125	249.78
9	A"	3798	3746	39.05
10	A"	693	683	85.99
11	A"	188	186	197.30
12	A"	118i	117i	20.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.057	0.542	0.000
O2	0.008	1.519	0.000
O3	0.008	-1.407	0.000
H4	0.942	1.788	0.000
H5	-0.567	-1.613	0.760
H6	-0.567	-1.613	-0.760

	H1	O2	O3	H4	H5	H6
H1		0.9784	1.9494	1.5285	2.3685	2.3685
O2	0.9784		2.9261	0.9713	3.2741	3.2741
O3	1.9494	2.9261		3.3284	0.9752	0.9752
H4	1.5285	0.9713	3.3284		3.7975	3.7975
H5	2.3685	3.2741	0.9752	3.7975		1.5195
H6	2.3685	3.2741	0.9752	3.7975	1.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.248	H1	O3	H5	103.057
H1	O3	H6	103.057	O2	H1	O3	175.775
H5	O3	H6	102.354

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

using model chemistry: PBEPBE/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	0.284
2	O	-0.650
3	O	-0.568
4	H	0.290
5	H	0.322
6	H	0.322

	x	y	z	Total
	-0.303	-1.406	0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	1.752	0.307	0.000
y	0.307	2.182	0.000
z	0.000	0.000	1.530

<r²>	50.242
(<r²>)^1/2	7.088

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

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

States and conformations

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