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	hartrees
Energy at 0K	-152.734316
Energy at 298.15K
HF Energy	-152.734316
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.872683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3743	32.20
2	A'	3699	3666	8.68
3	A'	3558	3526	291.77
4	A'	1626	1611	44.26
5	A'	1602	1587	52.77
6	A'	425	421	26.73
7	A'	212	210	67.29
8	A'	104	103	337.77
9	A"	3799	3764	42.57
10	A"	676	670	105.56
11	A"	180	178	181.65
12	A"	114i	113i	23.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.076	0.543	0.000
O2	0.008	1.516	0.000
O3	0.008	-1.407	0.000
H4	0.933	1.803	0.000
H5	-0.565	-1.608	0.760
H6	-0.565	-1.608	-0.760

	H1	O2	O3	H4	H5	H6
H1		0.9760	1.9514	1.5238	2.3695	2.3695
O2	0.9760		2.9238	0.9686	3.2662	3.2662
O3	1.9514	2.9238		3.3407	0.9724	0.9724
H4	1.5238	0.9686	3.3407		3.8020	3.8020
H5	2.3695	3.2662	0.9724	3.8020		1.5193
H6	2.3695	3.2662	0.9724	3.8020	1.5193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.191	H1	O3	H5	103.118
H1	O3	H6	103.118	O2	H1	O3	174.005
H5	O3	H6	102.747

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

using model chemistry: PBEPBE/6-311G**

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	0.209
2	O	-0.507
3	O	-0.446
4	H	0.226
5	H	0.259
6	H	0.259

	x	y	z	Total
	-0.320	-1.846	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	1.886	0.351	0.000
y	0.351	2.404	0.000
z	0.000	0.000	1.768

<r²>	51.258
(<r²>)^1/2	7.159

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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