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	hartrees
Energy at 0K	-152.128614
Energy at 298.15K	-152.131144
HF Energy	-152.128614
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.100070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4215	3813	111.97
2	A	4201	3800	133.53
3	A	4116	3724	20.47
4	A	4073	3684	190.13
5	A	1766	1598	74.94
6	A	1749	1582	103.60
7	A	557	504	151.46
8	A	310	280	95.85
9	A	152	137	193.74
10	A	141	127	85.18
11	A	131	119	81.98
12	A	115	104	83.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.651	0.003	-0.002
O2	1.589	-0.003	-0.115
O3	-1.445	0.002	0.088
H4	1.958	0.017	0.750
H5	-1.886	0.747	-0.281
H6	-1.876	-0.762	-0.254

	H1	O2	O3	H4	H5	H6
H1		0.9449	2.0970	1.5087	2.6583	2.6517
O2	0.9449		3.0400	0.9402	3.5587	3.5497
O3	2.0970	3.0400		3.4665	0.9415	0.9415
H4	1.5087	0.9402	3.4665		4.0465	4.0392
H5	2.6583	3.5587	0.9415	4.0465		1.5095
H6	2.6517	3.5497	0.9415	4.0392	1.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.323	H1	O3	H5	116.835
H1	O3	H6	116.265	O2	H1	O3	175.645
H5	O3	H6	106.574

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

using model chemistry: HF/daug-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	0.616
2	O	-0.693
3	O	-0.479
4	H	0.133
5	H	0.212
6	H	0.211

	x	y	z	Total
	-2.929	0.010	0.437	2.961
CHELPG
AIM
ESP

	x	y	z
x	2.691	0.001	0.098
y	0.001	2.392	-0.000
z	0.098	-0.000	2.341

<r²>	57.432
(<r²>)^1/2	7.578

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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