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	hartrees
Energy at 0K	-76.061200
Energy at 298.15K	-76.063733
HF Energy	-76.061200
Nuclear repulsion energy	9.342660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4201	3823	135.54
2	A'	4115	3745	20.66
3	A'	4073	3706	187.03
4	A'	1765	1606	74.54
5	A'	1748	1591	104.40
6	A'	309	281	94.71
7	A'	151	137	187.34
8	A'	129	118	90.95
9	A"	4215	3835	112.09
10	A"	553	504	151.75
11	A"	140	128	89.33
12	A"	116	106	80.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.044	0.650	0.000
O2	-0.008	1.594	0.000
O3	-0.008	-1.450	0.000
H4	0.878	1.908	0.000
H5	-0.398	-1.855	0.755
H6	-0.398	-1.855	-0.755

	H1	O2	O3	H4	H5	H6
H1		0.9450	2.1009	1.5091	2.6538	2.6538
O2	0.9450		3.0439	0.9403	3.5522	3.5522
O3	2.1009	3.0439		3.4727	0.9416	0.9416
H4	1.5091	0.9403	3.4727		4.0446	4.0446
H5	2.6538	3.5522	0.9416	4.0446		1.5099
H6	2.6538	3.5522	0.9416	4.0446	1.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.342	H1	O3	H5	116.130
H1	O3	H6	116.130	O2	H1	O3	175.428
H5	O3	H6	106.602

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

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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	x	y	z	Total
	0.222	-2.922	0.000	2.931
CHELPG
AIM
ESP

	x	y	z
x	1.171	0.037	0.000
y	0.037	1.173	0.000
z	0.000	0.000	1.318

<r²>	57.532
(<r²>)^1/2	7.585

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

States and conformations

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