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	hartrees
Energy at 0K	-76.334167
Energy at 298.15K	-76.333646
HF Energy	-76.060468
Nuclear repulsion energy	9.176455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3904	3757	34.24
2	A'	2834	2727	15.49
3	A'	1453	1399	61.41

Atom	y (Å)	z (Å)
O1	0.000	0.117
H2	0.760	-0.467
H3	-0.760	-0.467

	O1	H2	H3
O1		0.9582	0.9582
H2	0.9582		1.5192
H3	0.9582	1.5192

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

using model chemistry: QCISD/aug-cc-pVTZ

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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