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	hartrees
Energy at 0K	-152.788339
Energy at 298.15K	-152.791212
HF Energy	-152.788339
Nuclear repulsion energy	37.062505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3688	56.85
2	A'	3795	3599	15.61
3	A'	3682	3491	293.92
4	A'	1754	1663	80.53
5	A'	1721	1632	81.86
6	A'	458	434	36.41
7	A'	232	220	170.72
8	A'	152	144	251.08
9	A"	3914	3711	59.89
10	A"	698	662	138.29
11	A"	176	167	192.21
12	A"	68	65	36.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.162	0.504	0.000
O2	0.007	1.464	0.000
O3	0.007	-1.388	0.000
H4	0.891	1.845	0.000
H5	-0.579	-1.482	0.762
H6	-0.579	-1.482	-0.762

	H1	O2	O3	H4	H5	H6
H1		0.9732	1.8978	1.5268	2.2525	2.2525
O2	0.9732		2.8521	0.9631	3.0993	3.0993
O3	1.8978	2.8521		3.3518	0.9656	0.9656
H4	1.5268	0.9631	3.3518		3.7166	3.7166
H5	2.2525	3.0993	0.9656	3.7166		1.5243
H6	2.2525	3.0993	0.9656	3.7166	1.5243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.087	H1	O3	H5	98.465
H1	O3	H6	98.465	O2	H1	O3	166.092
H5	O3	H6	104.237

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

using model chemistry: mPW1PW91/6-31G*

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	0.417
2	O	-0.864
3	O	-0.788
4	H	0.390
5	H	0.423
6	H	0.423

	x	y	z	Total
	-0.338	-2.081	0.000	2.108
CHELPG
AIM
ESP

	x	y	z
x	1.594	0.314	0.000
y	0.314	1.911	0.000
z	0.000	0.000	1.423

<r²>	50.732
(<r²>)^1/2	7.123

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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