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	hartrees
Energy at 0K	-76.339513
Energy at 298.15K	-76.338991
HF Energy	-76.339513
Nuclear repulsion energy	9.075796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3722	12.75
2	A'	2730	2702	5.59
3	A'	1438	1423	54.69

Atom	x (Å)	y (Å)
O1	0.000	0.121
H2	0.758	-0.485
H3	-0.758	-0.485

	O1	H2	H3
O1		0.9702	0.9702
H2	0.9702		1.5157
H3	0.9702	1.5157

Number	Element	Mulliken
1	O	-0.581
2	H	0.290
3	H	0.290

All results from a given calculation for HDO (Water-d1)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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>	5.366
(<r²>)^1/2	2.316