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	hartrees
Energy at 0K	-151.189404
Energy at 298.15K	-151.192649
HF Energy	-151.189404
Counterpoise corrected energy	-75.585943
CP Energy at 298.15K	-75.588934
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.230951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3540	53.71
2	A'	3833	3471	4.95
3	A'	3729	3377	287.25
4	A'	1854	1679	99.41
5	A'	1793	1623	100.45
6	A'	490	444	120.32
7	A'	245	222	99.55
8	A'	201	182	356.74
9	A"	3962	3588	45.70
10	A"	832	753	273.06
11	A"	205	185	7.62
12	A"	151	137	232.46

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	1.8253	1.5673	2.3405	2.3405
O2	0.9732		2.7968	0.9657	3.2478	3.2478
O3	1.8253	2.7968		3.2645	0.9665	0.9665
H4	1.5673	0.9657	3.2645		3.7996	3.7996
H5	2.3405	3.2478	0.9665	3.7996		1.5717
H6	2.3405	3.2478	0.9665	3.7996	1.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.869	H1	O3	H5	110.089
H1	O3	H6	110.089	O2	H1	O3	175.793
H5	O3	H6	108.790

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	-3.511	0.000	3.513
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>	49.614
(<r²>)^1/2	7.044

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)