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	hartrees
Energy at 0K	-152.827105
Energy at 298.15K	-152.830035
Nuclear repulsion energy	36.471211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3651	47.96
2	A	3730	3573	6.30
3	A	3628	3476	258.08
4	A	1747	1674	67.35
5	A	1711	1639	92.63
6	A	406	389	79.09
7	A	215	206	173.13
8	A	171	164	159.06
9	A	3847	3685	39.46
10	A	675	647	163.86
11	A	173	166	2.89
12	A	133	128	193.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.075	0.544	0.000
O2	0.002	1.518	0.000
O3	0.002	-1.393	0.000
H4	0.923	1.815	0.000
H5	-0.518	-1.684	0.765
H6	-0.518	-1.684	-0.765
X7	0.996	0.841	0.000
X8	-1.038	-1.975	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9769	1.9383	1.5281	2.4291	2.4291	0.9679	2.7542
O2	0.9769		2.9110	0.9679	3.3331	3.3331	1.2029	3.6450
O3	1.9383	2.9110		3.3376	0.9694	0.9694	2.4451	1.1918
H4	1.5281	0.9679	3.3376		3.8608	3.8608	0.9769	4.2677
H5	2.4291	3.3331	0.9694	3.8608		1.5291	3.0419	0.9694
H6	2.4291	3.3331	0.9694	3.8608	1.5291		3.0419	0.9694
X7	0.9679	1.2029	2.4451	0.9769	3.0419	3.0419		3.4741
X8	2.7542	3.6450	1.1918	4.2677	0.9694	0.9694	3.4741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.579	H1	O3	H5	108.690
H1	O3	H6	108.690	O2	H1	O3	173.551
H5	O3	H6	104.133

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

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	0.382
2	O	-0.593
3	O	-0.556
4	H	0.229
5	H	0.269
6	H	0.269

	x	y	z	Total
	-0.195	-2.942	0.000	2.948
CHELPG
AIM
ESP

	x	y	z
x	0.712	0.163	0.000
y	0.163	0.510	0.000
z	0.000	0.000	1.100

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

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