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	hartrees
Energy at 0K	-152.768806
Energy at 298.15K	-152.771618
HF Energy	-152.768806
Counterpoise corrected energy	-76.380337
CP Energy at 298.15K	-76.383076
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.539218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3746	66.48
2	A'	3689	3665	6.98
3	A'	3529	3506	393.31
4	A'	1610	1600	27.35
5	A'	1591	1581	85.33
6	A'	381	378	34.51
7	A'	192	191	178.64
8	A'	160	159	101.24
9	A"	3790	3765	72.24
10	A"	646	642	74.44
11	A"	150	149	9.42
12	A"	127	126	151.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.091	0.547	0.000
O2	0.007	1.522	0.000
O3	0.007	-1.416	0.000
H4	0.920	1.847	0.000
H5	-0.559	-1.619	0.765
H6	-0.559	-1.619	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9786	1.9645	1.5426	2.3870	2.3870
O2	0.9786		2.9377	0.9695	3.2817	3.2817
O3	1.9645	2.9377		3.3888	0.9730	0.9730
H4	1.5426	0.9695	3.3888		3.8458	3.8458
H5	2.3870	3.2817	0.9730	3.8458		1.5296
H6	2.3870	3.2817	0.9730	3.8458	1.5296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.722	H1	O3	H5	103.490
H1	O3	H6	103.490	O2	H1	O3	172.639
H5	O3	H6	103.630

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

using model chemistry: PBEPBE/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	-0.396
3	O	-0.335
4	H	0.145
5	H	0.173
6	H	0.173

	x	y	z	Total
	-0.171	-2.447	0.000	2.453
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>	53.164
(<r²>)^1/2	7.291

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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