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	hartrees
Energy at 0K	-76.381613
Energy at 298.15K	-76.382711
HF Energy	-76.381613
Nuclear repulsion energy	9.113082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3773	3609	3.35
2	A₁	1715	1640	80.67
3	B₂	3899	3730	26.57

Atom	y (Å)	z (Å)
O1	0.000	0.119
H2	0.761	-0.476
H3	-0.761	-0.476

	O1	H2	H3
O1		0.9660	0.9660
H2	0.9660		1.5210
H3	0.9660	1.5210

Number	Element	Mulliken
1	O	-0.798
2	H	0.399
3	H	0.399

All results from a given calculation for H₂O (Water)

using model chemistry: B3PW91/6-31G*

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>	5.345
(<r²>)^1/2	2.312

All results from a given calculation for H2O (Water)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for H₂O (Water)