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	hartrees
Energy at 0K	-152.757088
Energy at 298.15K	-152.759823
HF Energy	-152.757088
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.674582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3769	55.97
2	A	3768	3742	45.36
3	A	3695	3669	6.87
4	A	3544	3520	334.21
5	A	1628	1616	38.80
6	A	1602	1591	72.68
7	A	663	658	86.25
8	A	404	401	36.65
9	A	196	195	83.71
10	A	165	164	126.58
11	A	146	145	211.33
12	A	62	62	57.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.549	-0.003	0.073
O2	1.518	0.115	0.027
O3	-1.405	-0.120	-0.036
H4	1.849	-0.763	-0.213
H5	-1.683	0.199	0.839
H6	-1.625	0.614	-0.633

	H1	O2	O3	H4	H5	H6
H1		0.9779	1.9598	1.5334	2.3678	2.3676
O2	0.9779		2.9331	0.9686	3.3035	3.2509
O3	1.9598	2.9331		3.3216	0.9716	0.9716
H4	1.5334	0.9686	3.3216		3.8088	3.7612
H5	2.3678	3.3035	0.9716	3.8088		1.5301
H6	2.3676	3.2509	0.9716	3.7612	1.5301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.952	H1	O3	H5	102.459
H1	O3	H6	102.445	O2	H1	O3	173.171
H5	O3	H6	103.891

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

using model chemistry: PBEPBE/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	0.211
2	O	-0.480
3	O	-0.395
4	H	0.207
5	H	0.228
6	H	0.228

	x	y	z	Total
	-2.323	0.073	-0.014	2.324
CHELPG
AIM
ESP

	x	y	z
x	2.839	-0.246	0.026
y	-0.246	2.193	-0.010
z	0.026	-0.010	2.098

<r²>	52.232
(<r²>)^1/2	7.227

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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