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	hartrees
Energy at 0K	-76.398818
Energy at 298.15K	-76.399915
HF Energy	-76.398818
Nuclear repulsion energy	9.169400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3843	3695	3.99	65.03	0.16	0.27
2	A₁	1670	1606	74.61	3.72	0.58	0.73
3	B₂	3951	3798	34.20	28.71	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.119
H2	0.755	-0.474
H3	-0.755	-0.474

	O1	H2	H3
O1		0.9601	0.9601
H2	0.9601		1.5105
H3	0.9601	1.5105

Number	Element	Mulliken
1	O	-0.622
2	H	0.311
3	H	0.311

All results from a given calculation for H₂O (Water)

using model chemistry: B3PW91/6-31G(2df,p)

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>	5.295
(<r²>)^1/2	2.301

All results from a given calculation for H2O (Water)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂O (Water)