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	hartrees
Energy at 0K	-76.464187
Energy at 298.15K	-76.463665
HF Energy	-76.464187
Nuclear repulsion energy	9.139477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3829	30.33
2	A'	2780	2780	13.60
3	A'	1440	1440	60.07

Atom	x (Å)	y (Å)
O1	0.000	0.118
H2	0.762	-0.471
H3	-0.762	-0.471

	O1	H2	H3
O1		0.9630	0.9630
H2	0.9630		1.5235
H3	0.9630	1.5235

Number	Element	Mulliken
1	O	-0.521
2	H	0.260
3	H	0.260

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

using model chemistry: TPSSh/aug-cc-pVQZ

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>	5.594
(<r²>)^1/2	2.365