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	hartrees
Energy at 0K	-76.418626
Energy at 298.15K
HF Energy	-76.329767
Nuclear repulsion energy	9.179301

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	3834	3834	5.27	78.29	0.11	0.20
2	A₁	1645	1645	68.25	4.41	0.53	0.70
3	B₂	3944	3944	52.82	29.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.117
H2	0.758	-0.469
H3	-0.758	-0.469

	O1	H2	H3
O1		0.9588	0.9588
H2	0.9588		1.5169
H3	0.9588	1.5169

All results from a given calculation for H₂O (Water)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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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All results from a given calculation for H2O (Water)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for H₂O (Water)