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	hartrees
Energy at 0K	-152.881613
Energy at 298.15K
HF Energy	-152.881613
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.144530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3717	36.84
2	A'	3771	3644	2.64
3	A'	3650	3527	253.18
4	A'	1742	1683	76.06
5	A'	1713	1656	111.99
6	A'	443	428	77.58
7	A'	227	219	44.97
8	A'	145	140	381.75
9	A"	3882	3751	38.26
10	A"	746	720	185.57
11	A"	192	186	202.00
12	A"	22i	21i	39.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.114	0.537	0.000
O2	0.005	1.500	0.000
O3	0.005	-1.404	0.000
H4	0.895	1.868	0.000
H5	-0.546	-1.588	0.772
H6	-0.546	-1.588	-0.772

	H1	O2	O3	H4	H5	H6
H1		0.9695	1.9435	1.5435	2.3554	2.3554
O2	0.9695		2.9038	0.9632	3.2308	3.2308
O3	1.9435	2.9038		3.3905	0.9665	0.9665
H4	1.5435	0.9632	3.3905		3.8235	3.8235
H5	2.3554	3.2308	0.9665	3.8235		1.5444
H6	2.3554	3.2308	0.9665	3.8235	1.5444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.998	H1	O3	H5	102.865
H1	O3	H6	102.865	O2	H1	O3	170.337
H5	O3	H6	106.058

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

using model chemistry: B3LYPultrafine/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	0.419
2	O	-0.855
3	O	-0.794
4	H	0.385
5	H	0.423
6	H	0.423

	x	y	z	Total
	-0.241	-2.661	0.000	2.672
CHELPG
AIM
ESP

	x	y	z
x	1.623	0.391	0.000
y	0.391	2.084	0.000
z	0.000	0.000	1.587

<r²>	50.709
(<r²>)^1/2	7.121

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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