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	hartrees
Energy at 0K	-152.616354
Energy at 298.15K	-152.619272
HF Energy	-152.616354
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.107633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3634	29.99
2	A	3626	3576	31.48
3	A	3524	3476	0.27
4	A	3306	3260	355.47
5	A	1626	1604	45.21
6	A	1592	1571	90.03
7	A	791	780	210.74
8	A	471	464	66.71
9	A	243	239	44.86
10	A	169	167	232.51
11	A	149	147	429.85
12	A	65	64	22.52

Atom	x (Å)	y (Å)	z (Å)
H1	0.153	0.516	0.000
O2	0.004	1.498	0.000
O3	0.004	-1.411	0.000
H4	0.882	1.945	0.000
H5	-0.548	-1.582	0.801
H6	-0.548	-1.582	-0.801

	H1	O2	O3	H4	H5	H6
H1		0.9934	1.9326	1.6035	2.3533	2.3533
O2	0.9934		2.9090	0.9849	3.2307	3.2307
O3	1.9326	2.9090		3.4682	0.9883	0.9883
H4	1.6035	0.9849	3.4682		3.8892	3.8892
H5	2.3533	3.2307	0.9883	3.8892		1.6028
H6	2.3533	3.2307	0.9883	3.8892	1.6028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	108.299	H1	O3	H5	102.492
H1	O3	H6	102.492	O2	H1	O3	166.926
H5	O3	H6	108.372

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	0.371
2	O	-0.778
3	O	-0.687
4	H	0.333
5	H	0.381
6	H	0.381

	x	y	z	Total
	-3.091	-0.002	-0.029	3.091
CHELPG
AIM
ESP

	x	y	z
x	2.036	0.000	-0.490
y	0.000	1.303	0.005
z	-0.490	0.005	1.380

<r²>	49.262
(<r²>)^1/2	7.019

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)