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	hartrees
Energy at 0K	-76.377225
Energy at 298.15K	-76.378321
HF Energy	-76.377225
Nuclear repulsion energy	9.085914

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	3725	3725	3.60	82.66	0.09	0.17
2	A₁	1592	1592	67.00	2.67	0.57	0.72
3	B₂	3832	3832	50.29	28.99	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.119
H2	0.765	-0.475
H3	-0.765	-0.475

	O1	H2	H3
O1		0.9687	0.9687
H2	0.9687		1.5305
H3	0.9687	1.5305

Number	Element	Mulliken
1	O	-0.454
2	H	0.227
3	H	0.227

All results from a given calculation for H₂O (Water)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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>	5.673
(<r²>)^1/2	2.382

All results from a given calculation for H2O (Water)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂O (Water)