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	hartrees
Energy at 0K	-152.907077
Energy at 298.15K
HF Energy	-152.907077
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.836414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3748	44.95
2	A'	3803	3677	12.00
3	A'	3702	3579	264.47
4	A'	1662	1607	47.63
5	A'	1634	1580	69.44
6	A'	410	397	45.70
7	A'	204	197	52.07
8	A'	131	127	333.65
9	A"	3900	3770	52.40
10	A"	666	644	132.66
11	A"	176	170	163.33
12	A"	20i	19i	41.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.142	0.528	0.000
O2	0.006	1.488	0.000
O3	0.006	-1.398	0.000
H4	0.896	1.849	0.000
H5	-0.564	-1.547	0.762
H6	-0.564	-1.547	-0.762

	H1	O2	O3	H4	H5	H6
H1		0.9696	1.9313	1.5211	2.3213	2.3213
O2	0.9696		2.8863	0.9612	3.1812	3.1812
O3	1.9313	2.8863		3.3675	0.9632	0.9632
H4	1.5211	0.9612	3.3675		3.7752	3.7752
H5	2.3213	3.1812	0.9632	3.7752		1.5243
H6	2.3213	3.1812	0.9632	3.7752	1.5243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.969	H1	O3	H5	101.324
H1	O3	H6	101.324	O2	H1	O3	167.835
H5	O3	H6	104.602

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

using model chemistry: B3LYP/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	0.232
2	O	-0.523
3	O	-0.468
4	H	0.231
5	H	0.264
6	H	0.264

	x	y	z	Total
	-0.286	-2.220	0.000	2.239
CHELPG
AIM
ESP

	x	y	z
x	1.789	0.340	0.000
y	0.340	2.225	0.000
z	0.000	0.000	1.712

<r²>	51.974
(<r²>)^1/2	7.209

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

using model chemistry: B3LYP/6-311G**

States and conformations

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