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	hartrees
Energy at 0K	-151.189403
Energy at 298.15K	-151.192643
HF Energy	-151.189403
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.227831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3528	53.79
2	A'	3833	3460	4.93
3	A'	3729	3366	286.70
4	A'	1854	1673	99.41
5	A'	1793	1618	100.44
6	A'	490	442	120.39
7	A'	245	221	100.30
8	A'	201	181	355.92
9	A"	3962	3576	45.68
10	A"	832	751	273.05
11	A"	205	185	7.53
12	A"	151	137	232.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.045	0.490	0.000
O2	-0.001	1.462	0.000
O3	-0.001	-1.335	0.000
H4	0.903	1.802	0.000
H5	-0.464	-1.655	0.786
H6	-0.464	-1.655	-0.786

	H1	O2	O3	H4	H5	H6
H1		0.9732	1.8258	1.5673	2.3409	2.3409
O2	0.9732		2.7973	0.9657	3.2481	3.2481
O3	1.8258	2.7973		3.2649	0.9665	0.9665
H4	1.5673	0.9657	3.2649		3.7999	3.7999
H5	2.3409	3.2481	0.9665	3.7999		1.5717
H6	2.3409	3.2481	0.9665	3.7999	1.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.870	H1	O3	H5	110.083
H1	O3	H6	110.083	O2	H1	O3	175.795
H5	O3	H6	108.792

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

using model chemistry: HF/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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Number	Element	Mulliken
1	H	0.393
2	O	-0.802
3	O	-0.724
4	H	0.345
5	H	0.394
6	H	0.394

	x	y	z	Total
	-0.115	-3.510	0.000	3.512
CHELPG
AIM
ESP

	x	y	z
x	1.080	0.489	0.000
y	0.489	1.393	0.000
z	0.000	0.000	1.071

<r²>	49.627
(<r²>)^1/2	7.045

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

using model chemistry: HF/3-21G*

States and conformations

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