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	hartrees
Energy at 0K	-76.409462
Energy at 298.15K	-76.410559
HF Energy	-76.325724
Nuclear repulsion energy	9.174649

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	3843	3843	7.58	83.09	0.08	0.16
2	A₁	1633	1633	74.22	2.42	0.56	0.72
3	B₂	3956	3956	65.41	28.44	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.117
H2	0.761	-0.467
H3	-0.761	-0.467

	O1	H2	H3
O1		0.9592	0.9592
H2	0.9592		1.5216
H3	0.9592	1.5216

Number	Element	Mulliken
1	O	-0.476
2	H	0.238
3	H	0.238

All results from a given calculation for H₂O (Water)

using model chemistry: B2PLYP/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>	5.600
(<r²>)^1/2	2.366

All results from a given calculation for H2O (Water)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂O (Water)