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	hartrees
Energy at 0K	-75.973965
Energy at 298.15K	-75.975062
HF Energy	-75.973965
Nuclear repulsion energy	8.831897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3284	13.70
2	A₁	1693	1629	36.70
3	B₂	3554	3419	1.58

Atom	y (Å)	z (Å)
O1	0.000	0.123
H2	0.785	-0.491
H3	-0.785	-0.491

	O1	H2	H3
O1		0.9967	0.9967
H2	0.9967		1.5702
H3	0.9967	1.5702

Number	Element	Mulliken
1	O	-0.638
2	H	0.319
3	H	0.319

All results from a given calculation for H₂O (Water)

using model chemistry: B3LYPultrafine/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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<r²>	5.360
(<r²>)^1/2	2.315

All results from a given calculation for H2O (Water)

using model chemistry: B3LYPultrafine/3-21G*

States and conformations

All results from a given calculation for H₂O (Water)