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	hartrees
Energy at 0K	-152.764239
Energy at 298.15K	-152.767049
Nuclear repulsion energy	36.461880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3759	66.96
2	A	3717	3680	9.88
3	A	3567	3532	379.77
4	A	1612	1596	28.97
5	A	1594	1578	85.94
6	A	378	375	39.93
7	A	192	190	212.99
8	A	160	158	85.51
9	A	3816	3778	72.48
10	A	636	629	87.24
11	A	156	154	3.54
12	A	131	130	170.80

Atom	x (Å)	y (Å)	z (Å)
H1	0.108	0.540	0.000
O2	0.003	1.513	0.000
O3	0.003	-1.398	0.000
H4	0.908	1.856	0.000
H5	-0.530	-1.658	0.767
H6	-0.530	-1.658	-0.767
X7	1.013	0.883	0.000
X8	-1.063	-1.919	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9788	1.9405	1.5398	2.4140	2.4140	0.9679	2.7232
O2	0.9788		2.9107	0.9679	3.3058	3.3058	1.1911	3.5932
O3	1.9405	2.9107		3.3770	0.9698	0.9698	2.4943	1.1862
H4	1.5398	0.9679	3.3770		3.8735	3.8735	0.9788	4.2579
H5	2.4140	3.3058	0.9698	3.8735		1.5345	3.0703	0.9698
H6	2.4140	3.3058	0.9698	3.8735	1.5345		3.0703	0.9698
X7	0.9679	1.1911	2.4943	0.9788	3.0703	3.0703		3.4868
X8	2.7232	3.5932	1.1862	4.2579	0.9698	0.9698	3.4868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.553	H1	O3	H5	107.335
H1	O3	H6	107.335	O2	H1	O3	170.699
H5	O3	H6	104.589

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

using model chemistry: PBEPBEultrafine_cp_opt/6-311+G(3df,2pd)

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

using model chemistry: PBEPBEultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

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