A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods

Table 2

Comparison of the experimental bond angles (in degrees) with those of the geometry optimized with the PM6 method. UME = 1.54%.

Angle	Experimental	PM6	Error
C2-C1-O1	108.33	107.52	0.75%
C2-C1-O4	108.01	111.06	2.82%
O1-C1-O4	107.95	108.7	0.69%
C1-C2-C3	110.61	109.53	0.98%
C1-C2-N1	108.92	109.16	0.22%
C3-C2-N1	108.17	111.48	3.06%
C2-C3-C4	108.60	110.39	1.65%
C2-C3-O2	108.19	108.51	0.30%
C4-C3-O2	105.90	105.73	0.16%
C3-C4-C5	106.85	110.18	3.12%
C3-C4-O3	107.75	109.13	1.28%
C5-C4-O3	105.94	106.38	0.42%
C4-C5-C6	113.88	115.29	1.24%
C4-C5-O4	105.53	108.03	2.37%
C6-C5-O4	104.94	104.08	0.82%
C5-C6-O5	111.44	110.08	1.22%
C8-C7-N1	113.15	118.45	4.68%
C8-C7-O6	123.10	120.88	1.80%
N1-C7-O6	123.62	120.59	2.45%
C2-N1-C7	119.01	121.15	1.80%
C1-O4-C5	116.51	117.14	0.54%