Journal of Spectroscopy / 2013 / Article / Tab 5

Research Article

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Table 5

Definition of natural internal coordinates of Anisic acid (AA).

No. (i)SymbolaDefinitionb

1–4C–H stretch
5–10C–C stretch
11C–Cfn stretch
12–14C–O stretch
15O–C stretch
16O–H stretch
17CH3 ss
18CH3 ips
19CH3 ops
20bC–C–C
21–24bC–C–H
25CH3 sb
26CH3 ipb
27CH3 opb
28CH3 ipr
29CH3 opr
30bC–C–O
31bC–O–H
32-33bC–C–O
34bC–O–C
35Rtrigd
36Rsymd
37Rasymd
38–41 C–H
42 C–C
43 C–O
44-45tC–O
46tC–O–C
47tCH3
48tO–H
49Ttrigd
50Tsymd
51Tasymd

These symbols are used for description of the normal modes by PED in Table 8.
The internal coordinates used here are defined in Table 3.