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	hartrees
Energy at 0K	-152.860465
Energy at 298.15K	-152.863352
HF Energy	-152.860465
Nuclear repulsion energy	36.799465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3957	3779	92.02
2	A'	3865	3691	19.67
3	A'	3790	3620	272.65
4	A'	1645	1571	59.96
5	A'	1624	1551	82.50
6	A'	399	381	36.19
7	A'	199	190	107.83
8	A'	132	126	259.03
9	A"	3965	3787	92.41
10	A"	629	601	110.92
11	A"	209	200	197.80
12	A"	133	127	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.540	0.000
O2	0.004	1.491	0.000
O3	0.004	-1.402	0.000
H4	0.872	1.897	0.000
H5	-0.554	-1.572	0.763
H6	-0.554	-1.572	-0.763

	H1	O2	O3	H4	H5	H6
H1		0.9654	1.9493	1.5280	2.3589	2.3589
O2	0.9654		2.8933	0.9579	3.2052	3.2052
O3	1.9493	2.8933		3.4116	0.9603	0.9603
H4	1.5280	0.9579	3.4116		3.8271	3.8271
H5	2.3589	3.2052	0.9603	3.8271		1.5263
H6	2.3589	3.2052	0.9603	3.8271	1.5263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.215	H1	O3	H5	103.006
H1	O3	H6	103.006	O2	H1	O3	165.258
H5	O3	H6	105.258

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	H	0.257
2	O	-0.552
3	O	-0.514
4	H	0.253
5	H	0.278
6	H	0.278

	x	y	z	Total
	-0.203	-2.065	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	2.081	0.253	0.000
y	0.253	2.472	0.000
z	0.000	0.000	1.987

<r²>	52.404
(<r²>)^1/2	7.239

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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