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	hartrees
Energy at 0K	-151.448036
Energy at 298.15K	-151.451347
HF Energy	-151.187284
Counterpoise corrected energy	-151.448036
CP Energy at 298.15K	-151.451347
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.742199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3476	4.56
2	A	3595	3439	69.16
3	A	3502	3349	4.03
4	A	3456	3305	177.21
5	A	1796	1718	56.90
6	A	1732	1657	64.54
7	A	821	785	197.59
8	A	514	491	68.50
9	A	270	258	212.34
10	A	223	213	37.45
11	A	215	206	226.36
12	A	139	133	191.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.055	0.527	0.000
O2	0.007	1.513	0.000
O3	0.007	-1.404	0.000
H4	0.937	1.846	0.000
H5	-0.549	-1.622	0.794
H6	-0.549	-1.622	-0.794

	H1	O2	O3	H4	H5	H6
H1		0.9875	1.9316	1.5868	2.3693	2.3693
O2	0.9875		2.9173	0.9883	3.2816	3.2816
O3	1.9316	2.9173		3.3809	0.9928	0.9928
H4	1.5868	0.9883	3.3809		3.8558	3.8558
H5	2.3693	3.2816	0.9928	3.8558		1.5872
H6	2.3693	3.2816	0.9928	3.8558	1.5872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.859	H1	O3	H5	103.516
H1	O3	H6	103.516	O2	H1	O3	175.716
H5	O3	H6	106.131

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

using model chemistry: CCD/3-21G*

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

using model chemistry: CCD/3-21G*

States and conformations

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