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	hartrees
Energy at 0K	-151.785559
Energy at 298.15K	-151.788703
Nuclear repulsion energy	36.370138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3451	0.58
2	A	3392	3361	28.05
3	A	3336	3306	13.64
4	A	3104	3076	265.23
5	A	1711	1695	51.33
6	A	1655	1640	38.45
7	A	782	775	205.61
8	A	449	445	119.49
9	A	235	233	7.39
10	A	200	198	186.36
11	A	199	197	109.84
12	A	136	135	160.01

Atom	x (Å)	y (Å)	z (Å)
H1	-1.783	0.794	-0.306
O2	-1.322	-0.000	0.103
O3	1.485	0.000	-0.126
H4	-1.785	-0.791	-0.312
H5	1.794	-0.003	0.833
H6	0.466	0.000	-0.031
X7	-2.246	0.004	-0.721
X8	0.774	-0.003	0.928

	H1	O2	O3	H4	H5	H6	X7	X8
H1		1.0054	3.3678	1.5846	3.8372	2.4003	1.0053	2.9489
O2	1.0054		2.8162	1.0053	3.1998	1.7924	1.2377	2.2524
O3	3.3678	2.8162		3.3692	1.0069	1.0239	3.7780	1.2708
H4	1.5846	1.0053	3.3692		3.8385	2.4018	1.0054	2.9502
H5	3.8372	3.1998	1.0069	3.8385		1.5841	4.3278	1.0239
H6	2.4003	1.7924	1.0239	2.4018	1.5841		2.7978	1.0069
X7	1.0053	1.2377	3.7780	1.0054	4.3278	2.7978		3.4405
X8	2.9489	2.2524	1.2708	2.9502	1.0239	1.0069	3.4405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.015	H1	O3	H5	110.438
H1	O3	H6	16.006	O2	H1	O3	49.231
H5	O3	H6	102.525

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

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/3-21G

States and conformations

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