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	hartrees
Energy at 0K	-152.137422
Energy at 298.15K	-152.139961
HF Energy	-152.137422
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.191968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4209	3823	126.70
2	A'	4125	3747	20.39
3	A'	4085	3711	186.82
4	A'	1772	1609	76.37
5	A'	1753	1592	102.15
6	A'	313	284	101.61
7	A'	151	137	131.49
8	A'	132	120	146.58
9	A"	4222	3835	108.27
10	A"	561	510	161.90
11	A"	133	121	105.17
12	A"	119	108	66.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.559	0.000
O2	0.004	1.491	0.000
O3	0.004	-1.405	0.000
H4	0.851	1.896	0.000
H5	-0.542	-1.572	0.748
H6	-0.542	-1.572	-0.748

	H1	O2	O3	H4	H5	H6
H1		0.9461	1.9708	1.5012	2.3679	2.3679
O2	0.9461		2.8958	0.9386	3.2001	3.2001
O3	1.9708	2.8958		3.4078	0.9417	0.9417
H4	1.5012	0.9386	3.4078		3.8117	3.8117
H5	2.3679	3.2001	0.9417	3.8117		1.4969
H6	2.3679	3.2001	0.9417	3.8117	1.4969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.597	H1	O3	H5	103.015
H1	O3	H6	103.015	O2	H1	O3	165.248
H5	O3	H6	105.265

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

using model chemistry: HF/cc-pVQZ

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	0.295
2	O	-0.560
3	O	-0.502
4	H	0.248
5	H	0.260
6	H	0.260

	x	y	z	Total
	0.198	-2.970	0.000	2.976
CHELPG
AIM
ESP

	x	y	z
x	2.059	0.172	0.000
y	0.172	2.426	0.000
z	0.000	0.000	2.062

<r²>	56.977
(<r²>)^1/2	7.548

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

using model chemistry: HF/cc-pVQZ

States and conformations

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