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	hartrees
Energy at 0K	-76.433016
Energy at 298.15K	-76.432493
HF Energy	-76.433016
Nuclear repulsion energy	9.178246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3745	38.24
2	A'	2840	2719	17.67
3	A'	1427	1366	63.34

Atom	x (Å)	y (Å)
O1	0.000	0.117
H2	0.761	-0.467
H3	-0.761	-0.467

	O1	H2	H3
O1		0.9588	0.9588
H2	0.9588		1.5211
H3	0.9588	1.5211

Number	Element	Mulliken
1	O	-0.448
2	H	0.224
3	H	0.224

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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>	5.549
(<r²>)^1/2	2.356