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	hartrees
Energy at 0K	-152.877720
Energy at 298.15K	-152.880680
HF Energy	-152.877720
Counterpoise corrected energy	-152.876420
CP Energy at 298.15K	-152.879182
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.610449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3752	92.23
2	A'	3808	3666	13.79
3	A'	3692	3554	338.85
4	A'	1634	1573	49.58
5	A'	1617	1556	120.50
6	A'	390	376	102.81
7	A'	208	200	197.29
8	A'	173	167	121.86
9	A"	3923	3777	87.22
10	A"	683	658	174.56
11	A"	183	176	35.55
12	A"	149	143	177.61

Atom	x (Å)	y (Å)	z (Å)
H1	0.152	0.544	0.000
O2	0.004	1.506	0.000
O3	0.004	-1.414	0.000
H4	0.883	1.907	0.000
H5	-0.553	-1.595	0.771
H6	-0.553	-1.595	-0.771

	H1	O2	O3	H4	H5	H6
H1		0.9737	1.9633	1.5470	2.3807	2.3807
O2	0.9737		2.9203	0.9652	3.2445	3.2445
O3	1.9633	2.9203		3.4353	0.9685	0.9685
H4	1.5470	0.9652	3.4353		3.8632	3.8632
H5	2.3807	3.2445	0.9685	3.8632		1.5416
H6	2.3807	3.2445	0.9685	3.8632	1.5416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.852	H1	O3	H5	103.302
H1	O3	H6	103.302	O2	H1	O3	167.013
H5	O3	H6	105.476

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.424
2	O	-0.763
3	O	-0.757
4	H	0.345
5	H	0.375
6	H	0.375

	x	y	z	Total
	0.097	-3.061	0.000	3.063
CHELPG
AIM
ESP

<r²>	53.209
(<r²>)^1/2	7.294

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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