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	hartrees
Energy at 0K	-76.426754
Energy at 298.15K	-76.426230
HF Energy	-76.426754
Nuclear repulsion energy	9.029910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3704	27.17
2	A'	2694	2689	11.75
3	A'	1388	1385	53.77

Atom	x (Å)	y (Å)
O1	0.000	0.120
H2	0.769	-0.479
H3	-0.769	-0.479

	O1	H2	H3
O1		0.9748	0.9748
H2	0.9748		1.5385
H3	0.9748	1.5385

Number	Element	Mulliken
1	O	-0.136
2	H	0.068
3	H	0.068

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

using model chemistry: BLYP/aug-cc-pVDZ

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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	x	y	z
x	1.604	0.001	0.000
y	0.001	1.491	0.000
z	0.000	0.000	1.445

<r²>	5.768
(<r²>)^1/2	2.402