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	hartrees
Energy at 0K	-151.808479
Energy at 298.15K	-151.811862
HF Energy	-151.808479
Nuclear repulsion energy	37.581368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3460	19.56
2	A'	3531	3391	0.00
3	A'	3301	3171	388.96
4	A'	1760	1690	49.58
5	A'	1693	1626	68.52
6	A'	577	554	39.54
7	A'	309	297	194.99
8	A'	210	201	308.81
9	A"	3665	3519	19.64
10	A"	923	887	163.14
11	A"	231	222	151.73
12	A"	104	100	96.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.136	0.402	0.000
O2	0.007	1.399	0.000
O3	0.007	-1.314	0.000
H4	0.920	1.778	0.000
H5	-0.581	-1.429	0.790
H6	-0.581	-1.429	-0.790

	H1	O2	O3	H4	H5	H6
H1		1.0052	1.7205	1.5837	2.1191	2.1191
O2	1.0052		2.7125	0.9893	2.9943	2.9943
O3	1.7205	2.7125		3.2237	0.9911	0.9911
H4	1.5837	0.9893	3.2237		3.6279	3.6279
H5	2.1191	2.9943	0.9911	3.6279		1.5792
H6	2.1191	2.9943	0.9911	3.6279	1.5792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.124	H1	O3	H5	99.248
H1	O3	H6	99.248	O2	H1	O3	168.287
H5	O3	H6	105.633

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

using model chemistry: PBE1PBE/3-21G

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	0.328
2	O	-0.746
3	O	-0.634
4	H	0.313
5	H	0.370
6	H	0.370

	x	y	z	Total
	-0.479	-2.708	0.000	2.750
CHELPG
AIM
ESP

	x	y	z
x	1.356	0.490	0.000
y	0.490	1.601	0.000
z	0.000	0.000	1.134

<r²>	46.898
(<r²>)^1/2	6.848

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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