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	hartrees
Energy at 0K	-152.881596
Energy at 298.15K
HF Energy	-152.881596
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.194797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3719	36.73
2	A'	3771	3644	2.78
3	A'	3650	3527	247.18
4	A'	1738	1680	79.73
5	A'	1716	1658	105.28
6	A'	461	445	60.33
7	A'	230	222	75.19
8	A'	136	131	391.32
9	A"	3881	3750	37.63
10	A"	746	721	178.62
11	A"	188	182	214.76
12	A"	45i	43i	35.41

Atom	x (Å)	y (Å)	z (Å)
H1	0.165	0.498	0.000
O2	0.004	1.455	0.000
O3	0.004	-1.370	0.000
H4	0.869	1.875	0.000
H5	-0.550	-1.527	0.772
H6	-0.550	-1.527	-0.772

	H1	O2	O3	H4	H5	H6
H1		0.9706	1.8747	1.5471	2.2820	2.2820
O2	0.9706		2.8251	0.9614	3.1300	3.1300
O3	1.8747	2.8251		3.3585	0.9634	0.9634
H4	1.5471	0.9614	3.3585		3.7665	3.7665
H5	2.2820	3.1300	0.9634	3.7665		1.5444
H6	2.2820	3.1300	0.9634	3.7665	1.5444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.404	H1	O3	H5	102.225
H1	O3	H6	102.225	O2	H1	O3	165.579
H5	O3	H6	106.557

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	0.417
2	O	-0.855
3	O	-0.793
4	H	0.386
5	H	0.423
6	H	0.423

	x	y	z	Total
	-0.246	-2.326	0.000	2.339
CHELPG
AIM
ESP

	x	y	z
x	1.623	0.382	0.000
y	0.382	2.085	0.000
z	0.000	0.000	1.585

<r²>	50.480
(<r²>)^1/2	7.105

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)