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	hartrees
Energy at 0K	-76.299796
Energy at 298.15K	-76.300891
HF Energy	-76.299796
Nuclear repulsion energy	8.923412

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	3500	3451	9.50	93.66	0.21	0.34
2	A₁	1593	1571	54.99	15.46	0.43	0.60
3	B₂	3668	3617	4.16	40.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.117
H2	0.792	-0.469
H3	-0.792	-0.469

	O1	H2	H3
O1		0.9857	0.9857
H2	0.9857		1.5846
H3	0.9857	1.5846

Number	Element	Mulliken
1	O	-0.706
2	H	0.353
3	H	0.353

All results from a given calculation for H₂O (Water)

using model chemistry: PBEPBE/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>	5.486
(<r²>)^1/2	2.342

All results from a given calculation for H2O (Water)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for H₂O (Water)