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	hartrees
Energy at 0K	-76.349116
Energy at 298.15K	-76.348593
HF Energy	-76.349116
Nuclear repulsion energy	9.158036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3946	3769	41.76
2	A'	2863	2735	19.20
3	A'	1414	1350	80.54

Atom	x (Å)	y (Å)
O1	0.000	0.116
H2	0.766	-0.464
H3	-0.766	-0.464

	O1	H2	H3
O1		0.9607	0.9608
H2	0.9607		1.5321
H3	0.9608	1.5321

Number	Element	Mulliken
1	O	-0.722
2	H	0.361
3	H	0.361

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

using model chemistry: PBE1PBE/6-31+G**

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>	5.580
(<r²>)^1/2	2.362