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	hartrees
Energy at 0K	-152.935524
Energy at 298.15K	-152.938278
Nuclear repulsion energy	36.425447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3780	85.61
2	A	3819	3704	13.71
3	A	3712	3600	325.44
4	A	1648	1599	41.15
5	A	1629	1580	91.70
6	A	360	350	57.02
7	A	183	178	204.36
8	A	154	150	92.76
9	A	3915	3798	84.96
10	A	619	601	108.27
11	A	152	147	37.64
12	A	130	126	139.69

Atom	x (Å)	y (Å)	z (Å)
H1	-0.712	-0.034	-0.089
O2	-1.670	0.100	-0.112
O3	1.250	-0.071	0.086
H4	-2.025	-0.670	-0.563
H5	1.645	0.700	-0.332
H6	1.512	-0.025	1.010
X7	-1.066	-0.804	-0.540
X8	1.907	0.746	0.593

	H1	O2	O3	H4	H5	H6	X7	X8
H1		0.9683	1.9700	1.5337	2.4806	2.4804	0.9598	2.8162
O2	0.9683		2.9322	0.9598	3.3768	3.3764	1.1686	3.7029
O3	1.9700	2.9322		3.3918	0.9615	0.9615	2.5088	1.1642
H4	1.5337	0.9598	3.3918		3.9242	3.9239	0.9683	4.3356
H5	2.4806	3.3768	0.9615	3.9242		1.5306	3.1076	0.9615
H6	2.4804	3.3764	0.9615	3.9239	1.5306		3.1073	0.9615
X7	0.9598	1.1686	2.5088	0.9683	3.1076	3.1073		3.5390
X8	2.8162	3.7029	1.1642	4.3356	0.9615	0.9615	3.5390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.390	H1	O3	H5	110.846
H1	O3	H6	110.825	O2	H1	O3	172.148
H5	O3	H6	105.485

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

using model chemistry: B3LYPultrafine_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: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

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