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	hartrees
Energy at 0K	-76.472240
Energy at 298.15K	-76.473337
HF Energy	-76.472240
Nuclear repulsion energy	9.160392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3804	3804	4.68
2	A₁	1630	1630	76.15
3	B₂	3905	3905	63.48

Atom	y (Å)	z (Å)
O1	0.000	0.117
H2	0.763	-0.467
H3	-0.763	-0.467

	O1	H2	H3
O1		0.9607	0.9607
H2	0.9607		1.5255
H3	0.9607	1.5255

Number	Element	Mulliken
1	O	-0.588
2	H	0.294
3	H	0.294

All results from a given calculation for H₂O (Water)

using model chemistry: B3LYPultrafine/aug-cc-pVQZ

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>	5.615
(<r²>)^1/2	2.370

All results from a given calculation for H2O (Water)

using model chemistry: B3LYPultrafine/aug-cc-pVQZ

States and conformations

All results from a given calculation for H₂O (Water)