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	hartrees
Energy at 0K	-151.801629
Energy at 298.15K	-151.805792
HF Energy	-151.801629
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.903553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3243	25.41
2	A	3399	3241	0.05
3	A	3168	3020	234.46
4	A	3073	2930	0.00
5	A	1704	1624	75.28
6	A	1664	1587	0.00
7	A	1143	1090	0.00
8	A	557	531	415.56
9	A	478	456	0.00
10	A	394	375	605.98
11	A	319	304	0.00
12	A	280	267	77.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.362	0.052	-0.460
O2	1.265	0.123	0.036
O3	-1.256	-0.121	-0.047
H4	1.732	-0.742	-0.153
H5	-0.630	-0.174	0.750
H6	-1.531	0.848	-0.047

	H1	O2	O3	H4	H5	H6
H1		1.0323	1.6795	1.6133	1.5813	2.0951
O2	1.0323		2.5341	1.0010	2.0464	2.8896
O3	1.6795	2.5341		3.0545	1.0150	1.0066
H4	1.6133	1.0010	3.0545		2.5921	3.6318
H5	1.5813	2.0464	1.0150	2.5921		1.5780
H6	2.0951	2.8896	1.0066	3.6318	1.5780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.009	H1	O3	H5	66.668
H1	O3	H6	99.456	O2	H1	O3	136.992
H5	O3	H6	102.620

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

using model chemistry: PBEPBE/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	0.303
2	O	-0.628
3	O	-0.628
4	H	0.324
5	H	0.303
6	H	0.325

	x	y	z	Total
	-0.000	-0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	2.448	-0.635	0.109
y	-0.635	1.529	0.039
z	0.109	0.039	1.072

<r²>	41.812
(<r²>)^1/2	6.466

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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