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	hartrees
Energy at 0K	-152.030457
Energy at 298.15K	-152.033151
HF Energy	-152.030457
Counterpoise corrected energy	-76.010742
CP Energy at 298.15K	-76.013445
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.491802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4162	3740	113.23
2	A'	4066	3653	30.20
3	A'	4029	3620	185.05
4	A'	1853	1665	104.03
5	A'	1824	1639	114.69
6	A'	383	345	94.95
7	A'	182	163	116.84
8	A'	135	121	267.51
9	A"	4180	3755	89.95
10	A"	619	556	217.23
11	A"	142	127	157.19
12	A"	115	103	60.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.551	0.000
O2	0.004	1.490	0.000
O3	0.004	-1.404	0.000
H4	0.861	1.892	0.000
H5	-0.548	-1.567	0.755
H6	-0.548	-1.567	-0.755

	H1	O2	O3	H4	H5	H6
H1		0.9530	1.9618	1.5085	2.3603	2.3603
O2	0.9530		2.8935	0.9464	3.1967	3.1967
O3	1.9618	2.8935		3.4049	0.9493	0.9493
H4	1.5085	0.9464	3.4049		3.8102	3.8102
H5	2.3603	3.1967	0.9493	3.8102		1.5095
H6	2.3603	3.1967	0.9493	3.8102	1.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.154	H1	O3	H5	102.733
H1	O3	H6	102.733	O2	H1	O3	165.210
H5	O3	H6	105.326

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

using model chemistry: HF/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	0.475
2	O	-0.925
3	O	-0.874
4	H	0.424
5	H	0.450
6	H	0.450

	x	y	z	Total
	-0.154	-2.687	0.000	2.691
CHELPG
AIM
ESP

	x	y	z
x	1.421	0.305	0.000
y	0.305	1.672	0.000
z	0.000	0.000	1.358

<r²>	54.590
(<r²>)^1/2	7.388

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

using model chemistry: HF/6-31G*

States and conformations

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