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	hartrees
Energy at 0K	-152.768956
Energy at 298.15K
HF Energy	-152.623615
Nuclear repulsion energy	36.512606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3749	98.79
2	A'	3803	3660	10.16
3	A'	3702	3562	303.31
4	A'	1647	1585	34.80
5	A'	1628	1567	87.80
6	A'	359	346	51.85
7	A'	184	177	135.50
8	A'	153	147	146.89
9	A"	3918	3770	82.70
10	A"	634	610	92.70
11	A"	153	148	39.11
12	A"	130	125	130.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.101	0.552	0.000
O2	-0.000	1.518	0.000
O3	-0.000	-1.393	0.000
H4	0.900	1.860	0.000
H5	-0.499	-1.706	0.764
H6	-0.499	-1.706	-0.764

	H1	O2	O3	H4	H5	H6
H1		0.9711	1.9484	1.5326	2.4582	2.4582
O2	0.9711		2.9116	0.9629	3.3506	3.3506
O3	1.9484	2.9116		3.3757	0.9646	0.9646
H4	1.5326	0.9629	3.3757		3.9059	3.9059
H5	2.4582	3.3506	0.9646	3.9059		1.5284
H6	2.4582	3.3506	0.9646	3.9059	1.5284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.830	H1	O3	H5	110.498
H1	O3	H6	110.498	O2	H1	O3	171.069
H5	O3	H6	104.796

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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