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	hartrees
Energy at 0K	-76.339513
Energy at 298.15K	-76.340610
HF Energy	-76.339513
Nuclear repulsion energy	9.076541

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	3706	3668	0.98	66.61	0.16	0.27
2	A₁	1641	1624	63.97	4.28	0.60	0.75
3	B₂	3814	3774	20.96	29.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.121
H2	0.757	-0.485
H3	-0.757	-0.485

	O1	H2	H3
O1		0.9702	0.9702
H2	0.9702		1.5148
H3	0.9702	1.5148

Number	Element	Mulliken
1	O	-0.581
2	H	0.290
3	H	0.290

All results from a given calculation for H₂O (Water)

using model chemistry: PBEPBEultrafine/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>	5.365
(<r²>)^1/2	2.316

All results from a given calculation for H2O (Water)

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

States and conformations

All results from a given calculation for H₂O (Water)