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	hartrees
Energy at 0K	-150.454505
Energy at 298.15K
HF Energy	-150.424673
Nuclear repulsion energy	37.543776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3904	106.88
2	A'	3748	3748	37.65
3	A'	3648	3648	381.69
4	A'	2090	2090	4.50
5	A'	2014	2014	7.04
6	A'	597	597	54.04
7	A'	371	371	119.32
8	A'	316	316	65.47
9	A"	3986	3986	19.47
10	A"	892	892	77.11
11	A"	367	367	4.64
12	A"	112	112	97.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.040	0.375	0.000
O2	0.010	1.400	0.000
O3	0.010	-1.265	0.000
H4	1.013	1.571	0.000
H5	-0.605	-1.513	0.770
H6	-0.605	-1.513	-0.770

	H1	O2	O3	H4	H5	H6
H1		1.0261	1.6400	1.5425	2.1380	2.1380
O2	1.0261		2.6654	1.0179	3.0751	3.0751
O3	1.6400	2.6654		3.0086	1.0161	1.0161
H4	1.5425	1.0179	3.0086		3.5669	3.5669
H5	2.1380	3.0751	1.0161	3.5669		1.5400
H6	2.1380	3.0751	1.0161	3.5669	1.5400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	97.986	H1	O3	H5	104.753
H1	O3	H6	104.753	O2	H1	O3	177.268
H5	O3	H6	98.532

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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: B2PLYP=FULLultrafine/STO-3G

States and conformations

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