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	hartrees
Energy at 0K	-152.941657
Energy at 298.15K	-152.944386
HF Energy	-152.941657
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.533878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3739	72.52
2	A'	3805	3663	11.20
3	A'	3699	3561	302.55
4	A'	1653	1592	42.07
5	A'	1632	1571	86.53
6	A'	369	355	58.98
7	A'	183	176	111.58
8	A'	152	146	185.12
9	A"	3905	3759	74.40
10	A"	624	601	118.44
11	A"	131	126	148.60
12	A"	129	124	30.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.105	0.552	0.000
O2	0.006	1.516	0.000
O3	0.006	-1.415	0.000
H4	0.904	1.857	0.000
H5	-0.553	-1.609	0.761
H6	-0.553	-1.609	-0.761

	H1	O2	O3	H4	H5	H6
H1		0.9688	1.9692	1.5304	2.3840	2.3840
O2	0.9688		2.9305	0.9607	3.2647	3.2647
O3	1.9692	2.9305		3.3930	0.9642	0.9642
H4	1.5304	0.9607	3.3930		3.8366	3.8366
H5	2.3840	3.2647	0.9642	3.8366		1.5221
H6	2.3840	3.2647	0.9642	3.8366	1.5221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.971	H1	O3	H5	103.338
H1	O3	H6	103.338	O2	H1	O3	171.267
H5	O3	H6	104.244

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

using model chemistry: B3LYP/Def2TZVPP

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	0.218
2	O	-0.448
3	O	-0.386
4	H	0.191
5	H	0.212
6	H	0.212

	x	y	z	Total
	-0.097	-2.651	0.000	2.653
CHELPG
AIM
ESP

	x	y	z
x	2.189	0.250	0.000
y	0.250	2.684	0.000
z	0.000	0.000	2.115

<r²>	53.655
(<r²>)^1/2	7.325

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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