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	hartrees
Energy at 0K	-76.382775
Energy at 298.15K	-76.382253
HF Energy	-76.065979
Nuclear repulsion energy	9.193975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3746	47.98
2	A'	2842	2718	21.08
3	A'	1434	1371	62.63

Atom	x (Å)	y (Å)
O1	0.000	0.117
H2	0.756	-0.470
H3	-0.756	-0.470

	O1	H2	H3
O1		0.9573	0.9574
H2	0.9573		1.5123
H3	0.9574	1.5123

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

using model chemistry: MP2=FULL/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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