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	hartrees
Energy at 0K	-76.328132
Energy at 298.15K	-76.329226
HF Energy	-76.328132
Nuclear repulsion energy	8.915160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3561	3561	6.89
2	A₁	1549	1549	73.01
3	B₂	3756	3756	9.76

Atom	y (Å)	z (Å)
O1	0.000	0.115
H2	0.802	-0.459
H3	-0.802	-0.459

	O1	H2	H3
O1		0.9862	0.9862
H2	0.9862		1.6041
H3	0.9862	1.6041

Number	Element	Mulliken
1	O	-0.699
2	H	0.349
3	H	0.349

All results from a given calculation for H₂O (Water)

using model chemistry: PBEPBE/SDD

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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<r²>	5.537
(<r²>)^1/2	2.353

All results from a given calculation for H2O (Water)

using model chemistry: PBEPBE/SDD

States and conformations

All results from a given calculation for H₂O (Water)