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	hartrees
Energy at 0K	-152.896792
Energy at 298.15K	-152.899560
HF Energy	-152.896792
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	36.497914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3760	87.74
2	A'	3789	3677	10.73
3	A'	3672	3564	336.86
4	A'	1637	1589	36.82
5	A'	1617	1569	87.53
6	A'	360	350	51.35
7	A'	182	177	136.44
8	A'	154	149	142.40
9	A"	3896	3780	82.08
10	A"	635	617	92.83
11	A"	154	149	30.99
12	A"	127	123	136.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.128	0.548	0.000
O2	0.006	1.514	0.000
O3	0.006	-1.416	0.000
H4	0.898	1.879	0.000
H5	-0.558	-1.603	0.764
H6	-0.558	-1.603	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9731	1.9682	1.5373	2.3840	2.3840
O2	0.9731		2.9298	0.9644	3.2583	3.2583
O3	1.9682	2.9298		3.4135	0.9677	0.9677
H4	1.5373	0.9644	3.4135		3.8507	3.8507
H5	2.3840	3.2583	0.9677	3.8507		1.5280
H6	2.3840	3.2583	0.9677	3.8507	1.5280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.015	H1	O3	H5	103.252
H1	O3	H6	103.252	O2	H1	O3	169.220
H5	O3	H6	104.280

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

using model chemistry: B3LYP/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	0.134
2	O	-0.197
3	O	-0.228
4	H	0.062
5	H	0.114
6	H	0.114

	x	y	z	Total
	-0.070	-2.642	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	2.708	0.172	0.000
y	0.172	3.249	0.000
z	0.000	0.000	2.753

<r²>	53.750
(<r²>)^1/2	7.331

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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