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	hartrees
Energy at 0K	-151.970911
Energy at 298.15K	-151.974232
HF Energy	-151.970911
Counterpoise corrected energy	-75.973915
CP Energy at 298.15K	-75.977007
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	37.236022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3390	22.43
2	A'	3453	3332	0.85
3	A'	3260	3146	333.00
4	A'	1751	1689	41.67
5	A'	1685	1626	58.49
6	A'	556	537	43.75
7	A'	297	287	179.62
8	A'	210	203	275.68
9	A"	3584	3459	9.71
10	A"	889	858	153.63
11	A"	233	224	131.52
12	A"	90	87	98.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.119	0.418	0.000
O2	0.007	1.420	0.000
O3	0.007	-1.329	0.000
H4	0.937	1.773	0.000
H5	-0.584	-1.457	0.791
H6	-0.584	-1.457	-0.791

	H1	O2	O3	H4	H5	H6
H1		1.0080	1.7506	1.5830	2.1531	2.1531
O2	1.0080		2.7489	0.9951	3.0417	3.0417
O3	1.7506	2.7489		3.2385	0.9958	0.9958
H4	1.5830	0.9951	3.2385		3.6570	3.6570
H5	2.1531	3.0417	0.9958	3.6570		1.5819
H6	2.1531	3.0417	0.9958	3.6570	1.5819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.423	H1	O3	H5	99.569
H1	O3	H6	99.569	O2	H1	O3	169.981
H5	O3	H6	105.172

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	-0.712
3	O	-0.601
4	H	0.297
5	H	0.354
6	H	0.354

	x	y	z	Total
	-0.496	-2.773	0.000	2.817
CHELPG
AIM
ESP

	x	y	z
x	1.415	0.521	0.000
y	0.521	1.668	0.000
z	0.000	0.000	1.170

<r²>	47.918
(<r²>)^1/2	6.922

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)