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	hartrees
Energy at 0K	-76.449320
Energy at 298.15K	-76.450415
HF Energy	-76.449320
Nuclear repulsion energy	9.055937

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	3655	3643	1.65	109.35	0.05	0.10
2	A₁	1596	1590	67.63	1.09	0.75	0.86
3	B₂	3757	3744	48.37	28.18	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.119
H2	0.768	-0.476
H3	-0.768	-0.476

	O1	H2	H3
O1		0.9719	0.9719
H2	0.9719		1.5368
H3	0.9719	1.5368

Number	Element	Mulliken
1	O	-0.350
2	H	0.175
3	H	0.175

All results from a given calculation for H₂O (Water)

using model chemistry: BLYP/aug-cc-pVTZ

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>	5.739
(<r²>)^1/2	2.396

All results from a given calculation for H2O (Water)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂O (Water)