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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	37.031958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3728	32.55
2	A'	3688	3638	6.49
3	A'	3542	3493	282.24
4	A'	1662	1639	71.45
5	A'	1632	1609	44.94
6	A'	482	475	17.91
7	A'	240	236	185.55
8	A'	128	126	249.03
9	A"	3797	3745	39.08
10	A"	693	684	86.26
11	A"	189	186	195.54
12	A"	120i	118i	21.84

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	1.789	0.000
H5	-0.567	-1.613	0.760
H6	-0.567	-1.613	-0.760

	H1	O2	O3	H4	H5	H6
H1		0.9785	1.9494	1.5285	2.3684	2.3684
O2	0.9785		2.9260	0.9713	3.2737	3.2737
O3	1.9494	2.9260		3.3290	0.9751	0.9751
H4	1.5285	0.9713	3.3290		3.7978	3.7978
H5	2.3684	3.2737	0.9751	3.7978		1.5195
H6	2.3684	3.2737	0.9751	3.7978	1.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.248	H1	O3	H5	103.052
H1	O3	H6	103.052	O2	H1	O3	175.700
H5	O3	H6	102.366

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

using model chemistry: PBEPBEultrafine/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
	-0.305	-1.417	0.000	1.449
CHELPG
AIM
ESP

	x	y	z
x	1.752	0.308	0.000
y	0.308	2.181	0.000
z	0.000	0.000	1.530

<r²>	50.253
(<r²>)^1/2	7.089

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

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

States and conformations

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