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	hartrees
Energy at 0K	-152.830148
Energy at 298.15K
HF Energy	-152.830148
Counterpoise corrected energy	-76.408946
CP Energy at 298.15K	-76.411847
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.955266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3662	49.08
2	A'	3720	3572	10.10
3	A'	3623	3479	251.81
4	A'	1740	1671	84.90
5	A'	1710	1642	63.41
6	A'	464	445	22.45
7	A'	233	224	173.38
8	A'	129	124	272.75
9	A"	3835	3682	45.63
10	A"	686	659	122.46
11	A"	171	164	206.70
12	A"	68i	65i	21.36

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	0.527	0.000
O2	0.005	1.489	0.000
O3	0.005	-1.401	0.000
H4	0.891	1.879	0.000
H5	-0.571	-1.557	0.766
H6	-0.571	-1.557	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9761	1.9354	1.5307	2.3416	2.3416
O2	0.9761		2.8899	0.9678	3.1935	3.1935
O3	1.9354	2.8899		3.3970	0.9706	0.9706
H4	1.5307	0.9678	3.3970		3.8116	3.8116
H5	2.3416	3.1935	0.9706	3.8116		1.5314
H6	2.3416	3.1935	0.9706	3.8116	1.5314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.898	H1	O3	H5	102.224
H1	O3	H6	102.224	O2	H1	O3	165.222
H5	O3	H6	104.167

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

using model chemistry: B3LYP/6-31G*

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	0.396
2	O	-0.835
3	O	-0.755
4	H	0.376
5	H	0.409
6	H	0.409

	x	y	z	Total
	-0.316	-1.697	0.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	1.642	0.313	0.000
y	0.313	1.980	0.000
z	0.000	0.000	1.458

<r²>	50.889
(<r²>)^1/2	7.134

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

using model chemistry: B3LYP/6-31G*

States and conformations

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