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	hartrees
Energy at 0K	-76.350497
Energy at 298.15K
HF Energy	-76.286379
Nuclear repulsion energy	9.148604

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	3848	3848	2.65	77.59	0.17	0.28
2	A₁	1678	1678	74.31	7.50	0.54	0.70
3	B₂	3972	3972	25.50	36.80	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.119
H2	0.758	-0.474
H3	-0.758	-0.474

	O1	H2	H3
O1		0.9622	0.9622
H2	0.9622		1.5155
H3	0.9622	1.5155

All results from a given calculation for H₂O (Water)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for H2O (Water)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for H₂O (Water)