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	hartrees
Energy at 0K	-152.878470
Energy at 298.15K	-152.881284
HF Energy	-152.878470
Nuclear repulsion energy	36.602099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3767	81.22
2	A'	3823	3690	10.84
3	A'	3691	3563	346.65
4	A'	1650	1592	38.35
5	A'	1630	1573	91.16
6	A'	372	359	48.27
7	A'	190	183	236.41
8	A'	156	151	47.90
9	A"	3925	3788	84.08
10	A"	637	614	93.63
11	A"	164	158	5.79
12	A"	128	124	161.57

Atom	x (Å)	y (Å)	z (Å)
H1	0.090	0.552	0.000
O2	0.000	1.516	0.000
O3	0.000	-1.393	0.000
H4	0.899	1.851	0.000
H5	-0.498	-1.695	0.764
H6	-0.498	-1.695	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9688	1.9467	1.5309	2.4449	2.4449
O2	0.9688		2.9093	0.9591	3.3385	3.3385
O3	1.9467	2.9093		3.3665	0.9608	0.9608
H4	1.5309	0.9591	3.3665		3.8876	3.8876
H5	2.4449	3.3385	0.9608	3.8876		1.5272
H6	2.4449	3.3385	0.9608	3.8876	1.5272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.135	H1	O3	H5	109.762
H1	O3	H6	109.762	O2	H1	O3	172.056
H5	O3	H6	105.265

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.272
2	O	-0.417
3	O	-0.349
4	H	0.149
5	H	0.173
6	H	0.173

	x	y	z	Total
	-0.088	-2.587	0.000	2.588
CHELPG
AIM
ESP

	x	y	z
x	2.731	0.148	0.000
y	0.148	3.235	0.000
z	0.000	0.000	2.763

<r²>	53.479
(<r²>)^1/2	7.313

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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