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	hartrees
Energy at 0K	-76.364354
Energy at 298.15K
HF Energy	-76.297672
Nuclear repulsion energy	9.139658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3914	38.65
2	A'	2839	2839	17.47
3	A'	1417	1417	79.77

Atom	x (Å)	y (Å)
O1	0.000	0.116
H2	0.768	-0.465
H3	-0.768	-0.465

	O1	H2	H3
O1		0.9627	0.9627
H2	0.9627		1.5356
H3	0.9627	1.5356

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

using model chemistry: B2PLYP=FULLultrafine/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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