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	hartrees
Energy at 0K	-152.774249
Energy at 298.15K	-152.777138
HF Energy	-152.774249
Nuclear repulsion energy	36.936063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3690	53.01
2	A'	3763	3601	13.30
3	A'	3647	3489	290.77
4	A'	1745	1669	78.01
5	A'	1712	1638	80.20
6	A'	456	436	35.96
7	A'	228	218	189.41
8	A'	155	149	228.64
9	A"	3883	3714	55.37
10	A"	695	665	136.25
11	A"	178	171	182.63
12	A"	77	73	44.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.160	0.508	0.000
O2	0.007	1.471	0.000
O3	0.007	-1.394	0.000
H4	0.895	1.848	0.000
H5	-0.581	-1.486	0.763
H6	-0.581	-1.486	-0.763

	H1	O2	O3	H4	H5	H6
H1		0.9756	1.9084	1.5292	2.2597	2.2597
O2	0.9756		2.8658	0.9653	3.1102	3.1102
O3	1.9084	2.8658		3.3624	0.9678	0.9678
H4	1.5292	0.9653	3.3624		3.7255	3.7255
H5	2.2597	3.1102	0.9678	3.7255		1.5269
H6	2.2597	3.1102	0.9678	3.7255	1.5269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.970	H1	O3	H5	98.211
H1	O3	H6	98.211	O2	H1	O3	166.381
H5	O3	H6	104.163

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

using model chemistry: B3PW91/6-31G*

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	0.412
2	O	-0.858
3	O	-0.781
4	H	0.387
5	H	0.420
6	H	0.420

	x	y	z	Total
	-0.346	-2.084	0.000	2.112
CHELPG
AIM
ESP

	x	y	z
x	1.613	0.319	0.000
y	0.319	1.933	0.000
z	0.000	0.000	1.434

<r²>	51.113
(<r²>)^1/2	7.149

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

using model chemistry: B3PW91/6-31G*

States and conformations

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