Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose

Table 3

Calculated hydrogen-bond lengths (Å) and RMSD values of mannose and galactose compared to experimental X-ray values^a.

Mannose				Galactose
NO.	H-bond	Exp.	PBE	PW91	NO.	H-bond	Exp.	PBE	PW91
1	O1⋯H12–O6	2.757	2.749	2.750	1	O1⋯H11–O3	3.111	2.883	2.874
2	O1⋯H8–O3	2.843	2.848	2.805	2	O2⋯H12–O6	2.748	2.727	2.716
3	O2⋯H9–O5	2.861	2.849	2.882	3	O3⋯H2–O4	2.915	2.775	2.76
4	O3⋯H10–O4	3.092	2.998	3.188	4	O4⋯H3–O2	2.888	2.857	2.846
5	O6⋯H11–O4	2.693	2.698	2.696	5	O6⋯H4–O1	2.662	2.759	2.757
	RMSD	—	0.0426	0.0472		RMSD	—	0.1284	0.1357

^aThe experimental values are taken from references [22, 23].