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	hartrees
Energy at 0K	-76.348614
Energy at 298.15K	-76.348089
HF Energy	-76.348614
Nuclear repulsion energy	9.047125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3734	29.19
2	A'	2740	2709	12.83
3	A'	1377	1362	71.28

Atom	x (Å)	y (Å)
O1	0.000	0.119
H2	0.771	-0.474
H3	-0.771	-0.474

	O1	H2	H3
O1		0.9727	0.9727
H2	0.9727		1.5425
H3	0.9727	1.5425

Number	Element	Mulliken
1	O	-0.707
2	H	0.353
3	H	0.353

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

using model chemistry: PBEPBEultrafine/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>	5.709
(<r²>)^1/2	2.389