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	hartrees
Energy at 0K	-75.585943
Energy at 298.15K	-75.588934
HF Energy	-75.585943
Nuclear repulsion energy	9.105114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3538	49.75
2	A'	3836	3474	2.58
3	A'	3735	3382	221.52
4	A'	1844	1670	126.70
5	A'	1806	1636	87.67
6	A'	407	368	226.76
7	A'	203	184	119.28
8	A'	196	177	213.60
9	A"	3969	3594	29.69
10	A"	746	676	336.59
11	A"	192	174	79.33
12	A"	111	101	97.46

Atom	x (Å)	y (Å)	z (Å)
H1	-0.053	0.546	0.000
O2	-0.023	1.519	0.000
O3	-0.023	-1.344	0.000
H4	0.907	1.781	0.000
H5	-0.245	-1.863	0.783
H6	-0.245	-1.863	-0.783

	H1	O2	O3	H4	H5	H6
H1		0.9738	1.8901	1.5648	2.5401	2.5401
O2	0.9738		2.8632	0.9659	3.4787	3.4787
O3	1.8901	2.8632		3.2608	0.9657	0.9657
H4	1.5648	0.9659	3.2608		3.9016	3.9016
H5	2.5401	3.4787	0.9657	3.9016		1.5669
H6	2.5401	3.4787	0.9657	3.9016	1.5669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.552	H1	O3	H5	122.238
H1	O3	H6	122.238	O2	H1	O3	177.280
H5	O3	H6	108.440

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

using model chemistry: HF_cp_opt/3-21G

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
	0.816	-4.459	0.000	4.533
CHELPG
AIM
ESP

	x	y	z
x	0.180	0.149	0.000
y	0.149	0.464	0.000
z	0.000	0.000	1.008

<r²>	51.976
(<r²>)^1/2	7.209

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

using model chemistry: HF_cp_opt/3-21G

States and conformations

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