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	hartrees
Energy at 0K	-76.433933
Energy at 298.15K	-76.435031
HF Energy	-76.433933
Nuclear repulsion energy	9.140137

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	3765	3638	0.09	77.48	0.21	0.34
2	A₁	1708	1650	88.22	7.30	0.57	0.73
3	B₂	3879	3748	13.21	39.89	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.116
H2	0.768	-0.464
H3	-0.768	-0.464

	O1	H2	H3
O1		0.9626	0.9626
H2	0.9626		1.5370
H3	0.9626	1.5370

Number	Element	Mulliken
1	O	-0.797
2	H	0.399
3	H	0.399

All results from a given calculation for H₂O (Water)

using model chemistry: B3LYPultrafine/6-311G*

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>	5.411
(<r²>)^1/2	2.326

All results from a given calculation for H2O (Water)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for H₂O (Water)