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	hartrees
Energy at 0K	-152.929384
Energy at 298.15K	-152.932142
HF Energy	-152.929384
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.645174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3742	62.77
2	A'	3794	3668	10.20
3	A'	3689	3566	292.75
4	A'	1663	1607	46.58
5	A'	1637	1582	83.00
6	A'	384	372	50.41
7	A'	188	181	76.84
8	A'	151	146	226.21
9	A"	3892	3763	67.97
10	A"	644	622	108.13
11	A"	152	147	117.19
12	A"	104	100	61.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.061	0.554	0.000
O2	0.007	1.520	0.000
O3	0.007	-1.410	0.000
H4	0.923	1.814	0.000
H5	-0.551	-1.622	0.758
H6	-0.551	-1.622	-0.758

	H1	O2	O3	H4	H5	H6
H1		0.9674	1.9652	1.5259	2.3841	2.3841
O2	0.9674		2.9303	0.9611	3.2798	3.2798
O3	1.9652	2.9303		3.3515	0.9651	0.9651
H4	1.5259	0.9611	3.3515		3.8144	3.8144
H5	2.3841	3.2798	0.9651	3.8144		1.5160
H6	2.3841	3.2798	0.9651	3.8144	1.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.603	H1	O3	H5	103.582
H1	O3	H6	103.582	O2	H1	O3	175.229
H5	O3	H6	103.513

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.227
2	O	-0.491
3	O	-0.416
4	H	0.214
5	H	0.233
6	H	0.233

	x	y	z	Total
	-0.191	-2.508	0.000	2.515
CHELPG
AIM
ESP

	x	y	z
x	2.126	0.282	0.000
y	0.282	2.613	0.000
z	0.000	0.000	2.024

<r²>	52.972
(<r²>)^1/2	7.278

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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