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	hartrees
Energy at 0K	-152.652967
Energy at 298.15K	-152.655974
Nuclear repulsion energy	37.201095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3655	34.68
2	A	3627	3575	3.73
3	A	3480	3430	302.12
4	A	1716	1692	56.64
5	A	1680	1656	83.79
6	A	429	423	59.56
7	A	227	224	181.48
8	A	178	176	154.67
9	A	3747	3694	32.54
10	A	695	685	139.93
11	A	180	177	0.69
12	A	138	136	195.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.729	0.038	-0.643
O2	-1.396	0.073	0.076
O3	1.396	-0.073	-0.076
H4	-1.917	-0.741	-0.064
H5	1.917	0.741	0.064
H6	0.729	-0.038	0.643
X7	-1.250	-0.776	-0.784
X8	1.250	0.776	0.784

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9820	2.2018	1.5346	2.8274	1.9452	0.9766	2.5482
O2	0.9820		2.8002	0.9766	3.3800	2.2018	1.2171	2.8274
O3	2.2018	2.8002		3.3800	0.9766	0.9820	2.8274	1.2171
H4	1.5346	0.9766	3.3800		4.1128	2.8274	0.9820	3.6123
H5	2.8274	3.3800	0.9766	4.1128		1.5346	3.6123	0.9820
H6	1.9452	2.2018	0.9820	2.8274	1.5346		2.5482	0.9766
X7	0.9766	1.2171	2.8274	0.9820	3.6123	2.5482		3.3332
X8	2.5482	2.8274	1.2171	3.6123	0.9820	0.9766	3.3332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.166	H1	O3	H5	120.650
H1	O3	H6	62.025	O2	H1	O3	117.975
H5	O3	H6	103.166

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

using model chemistry: PBEPBEultrafine_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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All results from a given calculation for H2OH2O (water dimer)

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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