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	hartrees
Energy at 0K	-152.935995
Energy at 298.15K	-152.938831
HF Energy	-152.935995
Counterpoise corrected energy	-76.464151
CP Energy at 298.15K	-76.466905
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.531826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3774	85.94
2	A	3898	3758	86.27
3	A	3817	3681	13.91
4	A	3708	3575	335.28
5	A	1651	1592	40.90
6	A	1629	1571	93.29
7	A	641	618	111.86
8	A	379	365	54.51
9	A	192	185	216.82
10	A	162	157	30.72
11	A	162	156	74.00
12	A	135	130	146.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.561	0.000	0.045
O2	1.516	0.000	-0.121
O3	-1.393	-0.000	0.112
H4	1.926	-0.000	0.747
H5	-1.737	0.765	-0.359
H6	-1.737	-0.765	-0.359

	H1	O2	O3	H4	H5	H6
H1		0.9687	1.9550	1.5346	2.4555	2.4555
O2	0.9687		2.9175	0.9598	3.3496	3.3496
O3	1.9550	2.9175		3.3792	0.9617	0.9617
H4	1.5346	0.9598	3.3792		3.9019	3.9019
H5	2.4555	3.3496	0.9617	3.9019		1.5302
H6	2.4555	3.3496	0.9617	3.9019	1.5302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.452	H1	O3	H5	109.939
H1	O3	H6	109.940	O2	H1	O3	172.058
H5	O3	H6	105.417

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

using model chemistry: B3LYP/6-311+G(3df,2pd)

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	0.316
2	O	-0.479
3	O	-0.358
4	H	0.170
5	H	0.176
6	H	0.176

	x	y	z	Total
	-0.132	-2.619	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	3.052	0.000	0.096
y	0.000	2.550	0.000
z	0.096	0.000	2.435

<r²>	53.909
(<r²>)^1/2	7.342

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

using model chemistry: B3LYP/6-311+G(3df,2pd)

States and conformations

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