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	hartrees
Energy at 0K	-152.123511
Energy at 298.15K
HF Energy	-152.123511
Nuclear repulsion energy	39.416826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3728	47.55
2	A'	3646	3606	27.14
3	A'	3471	3433	231.32
4	A'	1608	1591	72.70
5	A'	1565	1548	66.94
6	A'	651	644	104.38
7	A'	355	352	237.72
8	A'	197	195	250.91
9	A"	3726	3685	53.96
10	A"	821	812	37.61
11	A"	231	229	256.63
12	A"	217i	215i	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.496	0.000
O2	0.005	1.465	0.000
O3	0.005	-1.375	0.000
H4	0.904	1.839	0.000
H5	-0.581	-1.528	0.767
H6	-0.581	-1.528	-0.767

	H1	O2	O3	H4	H5	H6
H1		0.9830	1.8787	1.5307	2.2911	2.2911
O2	0.9830		2.8406	0.9735	3.1451	3.1451
O3	1.8787	2.8406		3.3379	0.9772	0.9772
H4	1.5307	0.9735	3.3379		3.7593	3.7593
H5	2.2911	3.1451	0.9772	3.7593		1.5332
H6	2.2911	3.1451	0.9772	3.7593	1.5332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.949	H1	O3	H5	102.027
H1	O3	H6	102.027	O2	H1	O3	165.327
H5	O3	H6	103.347

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

using model chemistry: LSDA/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	0.119
2	O	-0.348
3	O	-0.259
4	H	0.159
5	H	0.164
6	H	0.164

	x	y	z	Total
	0.293	0.818	0.000	0.869
CHELPG
AIM
ESP

	x	y	z
x	1.633	0.247	0.000
y	0.247	2.567	0.000
z	0.000	0.000	1.552

<r²>	41.704
(<r²>)^1/2	6.458

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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