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	hartrees
Energy at 0K	-152.691864
Energy at 298.15K
HF Energy	-152.691864
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.893454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3757	45.53
2	A	3778	3739	38.44
3	A	3695	3657	7.14
4	A	3548	3512	327.24
5	A	1662	1645	48.06
6	A	1631	1614	63.34
7	A	668	662	64.06
8	A	455	451	30.45
9	A	229	226	131.12
10	A	180	178	149.13
11	A	147	146	188.88
12	A	114i	113i	24.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.546	0.016	0.083
O2	1.516	0.116	0.015
O3	-1.400	-0.124	-0.023
H4	1.823	-0.791	-0.132
H5	-1.681	0.291	0.809
H6	-1.618	0.547	-0.691

	H1	O2	O3	H4	H5	H6
H1		0.9778	1.9544	1.5252	2.3587	2.3590
O2	0.9778		2.9267	0.9686	3.2994	3.2414
O3	1.9544	2.9267		3.2926	0.9717	0.9717
H4	1.5252	0.9686	3.2926		3.7857	3.7335
H5	2.3587	3.2994	0.9717	3.7857		1.5227
H6	2.3590	3.2414	0.9717	3.7335	1.5227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.190	H1	O3	H5	102.150
H1	O3	H6	102.174	O2	H1	O3	172.617
H5	O3	H6	103.170

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.272
2	O	-0.624
3	O	-0.542
4	H	0.278
5	H	0.308
6	H	0.308

	x	y	z	Total
	-1.840	0.194	-0.003	1.850
CHELPG
AIM
ESP

	x	y	z
x	2.534	-0.261	0.003
y	-0.261	1.947	-0.000
z	0.003	-0.000	1.840

<r²>	50.972
(<r²>)^1/2	7.139

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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