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	hartrees
Energy at 0K	-151.970908
Energy at 298.15K	-151.974206
HF Energy	-151.970908
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.263019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3382	21.77
2	A'	3452	3321	0.82
3	A'	3260	3136	333.87
4	A'	1750	1684	41.09
5	A'	1686	1622	58.26
6	A'	560	539	40.49
7	A'	300	288	184.19
8	A'	205	197	282.32
9	A"	3583	3447	9.66
10	A"	891	857	151.81
11	A"	230	221	137.40
12	A"	83	80	94.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.131	0.416	0.000
O2	0.007	1.416	0.000
O3	0.007	-1.330	0.000
H4	0.932	1.782	0.000
H5	-0.588	-1.443	0.791
H6	-0.588	-1.443	-0.791

	H1	O2	O3	H4	H5	H6
H1		1.0080	1.7502	1.5837	2.1441	2.1441
O2	1.0080		2.7460	0.9949	3.0253	3.0253
O3	1.7502	2.7460		3.2466	0.9960	0.9960
H4	1.5837	0.9949	3.2466		3.6518	3.6518
H5	2.1441	3.0253	0.9960	3.6518		1.5816
H6	2.1441	3.0253	0.9960	3.6518	1.5816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.497	H1	O3	H5	98.944
H1	O3	H6	98.944	O2	H1	O3	168.846
H5	O3	H6	105.121

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

using model chemistry: B3LYP/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	0.309
2	O	-0.713
3	O	-0.601
4	H	0.297
5	H	0.354
6	H	0.354

	x	y	z	Total
	-0.493	-2.687	0.000	2.731
CHELPG
AIM
ESP

	x	y	z
x	1.415	0.513	0.000
y	0.513	1.667	0.000
z	0.000	0.000	1.170

<r²>	47.816
(<r²>)^1/2	6.915

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

using model chemistry: B3LYP/3-21G*

States and conformations

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