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	hartrees
Energy at 0K	-152.727136
Energy at 298.15K	-152.729999
HF Energy	-152.727136
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.529827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3746	67.99
2	A'	3682	3659	6.94
3	A'	3522	3500	393.36
4	A'	1602	1592	25.51
5	A'	1582	1572	80.76
6	A'	383	381	36.06
7	A'	196	195	181.67
8	A'	165	164	95.82
9	A"	3791	3768	68.93
10	A"	655	651	72.84
11	A"	165	164	0.34
12	A"	131	130	161.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.113	0.543	0.000
O2	0.006	1.519	0.000
O3	0.006	-1.417	0.000
H4	0.916	1.862	0.000
H5	-0.565	-1.610	0.766
H6	-0.565	-1.610	-0.766

	H1	O2	O3	H4	H5	H6
H1		0.9814	1.9630	1.5442	2.3843	2.3843
O2	0.9814		2.9357	0.9719	3.2720	3.2720
O3	1.9630	2.9357		3.4028	0.9752	0.9752
H4	1.5442	0.9719	3.4028		3.8522	3.8522
H5	2.3843	3.2720	0.9752	3.8522		1.5322
H6	2.3843	3.2720	0.9752	3.8522	1.5322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.474	H1	O3	H5	103.293
H1	O3	H6	103.293	O2	H1	O3	170.686
H5	O3	H6	103.541

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.144
2	O	-0.226
3	O	-0.262
4	H	0.079
5	H	0.133
6	H	0.133

	x	y	z	Total
	-0.185	-2.452	0.000	2.459
CHELPG
AIM
ESP

	x	y	z
x	2.882	0.175	0.000
y	0.175	3.532	0.000
z	0.000	0.000	2.939

<r²>	53.037
(<r²>)^1/2	7.283

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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