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	hartrees
Energy at 0K	-152.658755
Energy at 298.15K
HF Energy	-152.658755
Counterpoise corrected energy	-76.322472
CP Energy at 298.15K	-76.325461
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.114242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3659	34.89
2	A'	3615	3563	6.60
3	A'	3476	3427	280.61
4	A'	1710	1686	87.78
5	A'	1681	1657	42.25
6	A'	502	495	16.66
7	A'	255	251	207.34
8	A'	124	122	261.36
9	A"	3732	3678	38.05
10	A"	711	701	92.39
11	A"	192	189	213.62
12	A"	135i	133i	18.26

Atom	x (Å)	y (Å)	z (Å)
H1	0.081	0.537	0.000
O2	0.008	1.516	0.000
O3	0.008	-1.409	0.000
H4	0.937	1.811	0.000
H5	-0.571	-1.604	0.764
H6	-0.571	-1.604	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9825	1.9468	1.5349	2.3649	2.3649
O2	0.9825		2.9251	0.9747	3.2644	3.2644
O3	1.9468	2.9251		3.3512	0.9782	0.9782
H4	1.5349	0.9747	3.3512		3.8106	3.8106
H5	2.3649	3.2644	0.9782	3.8106		1.5286
H6	2.3649	3.2644	0.9782	3.8106	1.5286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.299	H1	O3	H5	102.828
H1	O3	H6	102.828	O2	H1	O3	173.530
H5	O3	H6	102.762

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	0.374
2	O	-0.818
3	O	-0.731
4	H	0.370
5	H	0.403
6	H	0.403

	x	y	z	Total
	-0.269	-1.256	0.000	1.284
CHELPG
AIM
ESP

	x	y	z
x	1.706	0.302	0.000
y	0.302	2.161	0.000
z	0.000	0.000	1.491

<r²>	49.695
(<r²>)^1/2	7.050

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)