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	hartrees
Energy at 0K	-75.886477
Energy at 298.15K	-75.887574
HF Energy	-75.886477
Nuclear repulsion energy	8.737823

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	3304	3274	21.08	84.84	0.21	0.34
2	A₁	1664	1649	28.86	14.09	0.50	0.67
3	B₂	3448	3416	3.79	40.80	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.126
H2	0.786	-0.504
H3	-0.786	-0.504

	O1	H2	H3
O1		1.0078	1.0078
H2	1.0078		1.5729
H3	1.0078	1.5729

Number	Element	Mulliken
1	O	-0.625
2	H	0.313
3	H	0.313

All results from a given calculation for H₂O (Water)

using model chemistry: PBEPBE/3-21G

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>	5.421
(<r²>)^1/2	2.328

All results from a given calculation for H2O (Water)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for H₂O (Water)