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	hartrees
Energy at 0K	-152.768717
Energy at 298.15K	-152.771560
Nuclear repulsion energy	36.510291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3731	66.96
2	A	3690	3653	7.12
3	A	3530	3495	388.16
4	A	1610	1594	27.28
5	A	1592	1576	85.13
6	A	379	376	36.11
7	A	196	194	207.13
8	A	163	161	70.78
9	A	3791	3753	72.16
10	A	641	635	74.62
11	A	161	160	0.29
12	A	131	130	160.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.105	0.532	0.000
O2	0.003	1.508	0.000
O3	0.003	-1.391	0.000
H4	0.910	1.848	0.000
H5	-0.529	-1.655	0.768
H6	-0.529	-1.655	-0.768
X7	1.013	0.873	0.000
X8	-1.062	-1.919	0.000

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9806	1.9267	1.5423	2.4039	2.4039	0.9692	2.7147
O2	0.9806		2.8992	0.9692	3.2979	3.2979	1.1931	3.5878
O3	1.9267	2.8992		3.3644	0.9711	0.9711	2.4795	1.1876
H4	1.5423	0.9692	3.3644		3.8646	3.8646	0.9806	4.2516
H5	2.4039	3.2979	0.9711	3.8646		1.5367	3.0594	0.9711
H6	2.4039	3.2979	0.9711	3.8646	1.5367		3.0594	0.9711
X7	0.9692	1.1931	2.4795	0.9806	3.0594	3.0594		3.4780
X8	2.7147	3.5878	1.1876	4.2516	0.9711	0.9711	3.4780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.552	H1	O3	H5	107.474
H1	O3	H6	107.474	O2	H1	O3	170.927
H5	O3	H6	104.602

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

using model chemistry: PBEPBEultrafine_cp_opt/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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