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	hartrees
Energy at 0K	-76.396193
Energy at 298.15K	-76.397290
HF Energy	-76.396193
Nuclear repulsion energy	9.113812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3796	3796	5.57
2	A₁	1661	1661	57.75
3	B₂	3902	3902	28.51

Atom	y (Å)	z (Å)
O1	0.000	0.121
H2	0.755	-0.483
H3	-0.755	-0.483

	O1	H2	H3
O1		0.9662	0.9662
H2	0.9662		1.5096
H3	0.9662	1.5096

Number	Element	Mulliken
1	O	-0.273
2	H	0.137
3	H	0.137

All results from a given calculation for H₂O (Water)

using model chemistry: B3PW91/cc-pCVDZ

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>	5.290
(<r²>)^1/2	2.300

All results from a given calculation for H2O (Water)

using model chemistry: B3PW91/cc-pCVDZ

States and conformations

All results from a given calculation for H₂O (Water)