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	hartrees
Energy at 0K	-152.930791
Energy at 298.15K	-152.933589
HF Energy	-152.930791
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.597066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3736	64.36
2	A'	3792	3660	12.29
3	A'	3680	3553	302.68
4	A'	1630	1574	46.48
5	A'	1609	1553	87.08
6	A'	369	356	110.28
7	A'	194	188	53.71
8	A'	158	153	249.54
9	A"	3897	3762	70.57
10	A"	652	629	173.95
11	A"	145	140	178.34
12	A"	131	127	17.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	0.536	0.000
O2	0.004	1.493	0.000
O3	0.004	-1.404	0.000
H4	0.876	1.900	0.000
H5	-0.559	-1.575	0.766
H6	-0.559	-1.575	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9718	1.9464	1.5357	2.3609	2.3609
O2	0.9718		2.8963	0.9626	3.2114	3.2114
O3	1.9464	2.8963		3.4169	0.9659	0.9659
H4	1.5357	0.9626	3.4169		3.8368	3.8368
H5	2.3609	3.2114	0.9659	3.8368		1.5323
H6	2.3609	3.2114	0.9659	3.8368	1.5323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.103	H1	O3	H5	103.105
H1	O3	H6	103.105	O2	H1	O3	165.120
H5	O3	H6	104.967

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

using model chemistry: B3LYP/TZVP

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	0.280
2	O	-0.566
3	O	-0.551
4	H	0.258
5	H	0.289
6	H	0.289

	x	y	z	Total
	0.072	-3.193	0.000	3.194
CHELPG
AIM
ESP

	x	y	z
x	1.863	0.281	0.000
y	0.281	2.383	0.000
z	0.000	0.000	1.875

<r²>	53.258
(<r²>)^1/2	7.298

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

using model chemistry: B3LYP/TZVP

States and conformations

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