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	hartrees
Energy at 0K	-152.768808
Energy at 298.15K	-152.771662
HF Energy	-152.768808
Counterpoise corrected energy	-152.768717
CP Energy at 298.15K	-152.771560
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.538096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3726	66.23
2	A'	3690	3648	7.01
3	A'	3527	3488	393.77
4	A'	1611	1592	27.09
5	A'	1592	1574	85.64
6	A'	382	378	35.89
7	A'	197	195	213.91
8	A'	164	162	64.03
9	A"	3790	3748	72.32
10	A"	645	638	74.53
11	A"	163	161	0.20
12	A"	131	129	160.72

Atom	x (Å)	y (Å)	z (Å)
H1	0.089	0.547	0.000
O2	0.007	1.522	0.000
O3	0.007	-1.416	0.000
H4	0.921	1.846	0.000
H5	-0.559	-1.620	0.765
H6	-0.559	-1.620	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9785	1.9645	1.5425	2.3873	2.3873
O2	0.9785		2.9379	0.9695	3.2826	3.2826
O3	1.9645	2.9379		3.3875	0.9730	0.9730
H4	1.5425	0.9695	3.3875		3.8453	3.8453
H5	2.3873	3.2826	0.9730	3.8453		1.5294
H6	2.3873	3.2826	0.9730	3.8453	1.5294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.719	H1	O3	H5	103.508
H1	O3	H6	103.508	O2	H1	O3	172.795
H5	O3	H6	103.610

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.240
2	O	-0.395
3	O	-0.335
4	H	0.145
5	H	0.173
6	H	0.173

	x	y	z	Total
	-0.170	-2.459	0.000	2.465
CHELPG
AIM
ESP

	x	y	z
x	2.960	0.160	0.000
y	0.160	3.581	0.000
z	0.000	0.000	3.014

<r²>	53.171
(<r²>)^1/2	7.292

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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