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	hartrees
Energy at 0K	-152.951766
Energy at 298.15K	-152.954504
HF Energy	-152.951766
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.547837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3758	86.04
2	A'	3800	3682	10.64
3	A'	3685	3571	330.79
4	A'	1647	1596	36.57
5	A'	1630	1579	93.88
6	A'	361	350	48.94
7	A'	183	177	123.16
8	A'	151	147	163.74
9	A"	3898	3777	84.80
10	A"	628	608	94.28
11	A"	151	146	47.28
12	A"	119	115	119.73

Atom	x (Å)	y (Å)	z (Å)
H1	0.107	0.556	0.000
O2	-0.001	1.518	0.000
O3	-0.001	-1.394	0.000
H4	0.889	1.877	0.000
H5	-0.488	-1.712	0.765
H6	-0.488	-1.712	-0.765

	H1	O2	O3	H4	H5	H6
H1		0.9685	1.9532	1.5348	2.4667	2.4667
O2	0.9685		2.9126	0.9595	3.3555	3.3555
O3	1.9532	2.9126		3.3901	0.9613	0.9613
H4	1.5348	0.9595	3.3901		3.9196	3.9196
H5	2.4667	3.3555	0.9613	3.9196		1.5308
H6	2.4667	3.3555	0.9613	3.9196	1.5308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.507	H1	O3	H5	111.000
H1	O3	H6	111.000	O2	H1	O3	170.378
H5	O3	H6	105.552

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.266
2	O	-0.606
3	O	-0.562
4	H	0.298
5	H	0.303
6	H	0.303

	x	y	z	Total
	-0.039	-2.591	0.000	2.591
CHELPG
AIM
ESP

	x	y	z
x	2.796	0.144	0.000
y	0.144	3.302	0.000
z	0.000	0.000	2.838

<r²>	53.790
(<r²>)^1/2	7.334

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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