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	hartrees
Energy at 0K	-152.684530
Energy at 298.15K	-152.687943
HF Energy	-152.684530
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.895607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3688	0.32
2	A	3707	3686	85.47
3	A	3574	3553	138.70
4	A	3535	3514	0.01
5	A	1652	1642	85.07
6	A	1622	1612	0.00
7	A	828	823	0.00
8	A	396	394	301.26
9	A	358	356	0.01
10	A	227	226	0.02
11	A	209	208	461.37
12	A	197	196	40.91

Atom	x (Å)	y (Å)	z (Å)
H1	-0.500	-0.071	-0.237
O2	-1.426	0.112	0.054
O3	1.378	-0.102	-0.079
H4	-1.903	-0.672	-0.281
H5	1.541	0.858	-0.174
H6	1.245	-0.190	0.887

	H1	O2	O3	H4	H5	H6
H1		0.9880	1.8851	1.5273	2.2433	2.0795
O2	0.9880		2.8158	0.9766	3.0684	2.8147
O3	1.8851	2.8158		3.3366	0.9789	0.9793
H4	1.5273	0.9766	3.3366		3.7703	3.3927
H5	2.2433	3.0684	0.9789	3.7703		1.5214
H6	2.0795	2.8147	0.9793	3.3927	1.5214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.042	H1	O3	H5	98.111
H1	O3	H6	87.079	O2	H1	O3	155.856
H5	O3	H6	101.963

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.115
2	O	-0.254
3	O	-0.254
4	H	0.139
5	H	0.139
6	H	0.115

	x	y	z	Total
	-0.002	0.001	-0.001	0.002
CHELPG
AIM
ESP

	x	y	z
x	2.564	0.361	-0.014
y	0.361	1.797	-0.007
z	-0.014	-0.007	1.567

<r²>	46.642
(<r²>)^1/2	6.829

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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