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

Table 1

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

Mannose					Galactose
CASTEP		Gaussian					CASTEP		Gaussian
Bond	Exp.	PBE	PW91	B3LYP	Bond	Exp.	PBE	PW91	B3LYP
C1–O1	1.3687	1.3891	1.3912	1.3816	C2–O1	1.4002	1.4261	1.4259	1.4095
C1–O5	1.4546	1.4467	1.4447	1.4326	C2–O5	1.4326	1.4120	1.4114	1.4084
C1–C2	1.4959	1.5368	1.5399	1.5380	C3–O2	1.4420	1.4299	1.4304	1.4392
C2–O2	1.3899	1.4242	1.4246	1.4230	C4–O3	1.4254	1.4313	1.4318	1.4141
C2–C3	1.5365	1.5380	1.5411	1.5266	C1–O4	1.4307	1.4319	1.4329	1.4222
C3–O3	1.4263	1.4288	1.4322	1.4238	C5–O5	1.4260	1.4466	1.4465	1.4455
C3–C4	1.4793	1.5266	1.5292	1.5238	C6–O6	1.4193	1.4322	1.4322	1.4223
C4–O4	1.4324	1.4280	1.4291	1.4322	C2–C3	1.5361	1.5362	1.5352	1.5466
C4–C5	1.4894	1.5434	1.5462	1.5326	C3–C4	1.5016	1.5311	1.5404	1.5284
C5–O5	1.4197	1.4365	1.4410	1.4292	C1–C4	1.5442	1.5431	1.5419	1.5344
C5–C6	1.5181	1.5209	1.5211	1.5230	C1–C5	1.5378	1.5410	1.5407	1.5329
C6–O6	1.4338	1.4245	1.4305	1.4135	C5–C6	1.5117	1.5231	1.5315	1.5261
RMSD	—	0.0272	0.0289	0.0258		—	0.0155	0.0178	0.0142

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