Journal of Spectroscopy / 2013 / Article / Tab 6

Research Article

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

Table 6

Diagonal force constants (102 Nm−1) of O-Anisic acid (OAA) and Anisic acid (AA).

DescriptionaForce constantsb
OAAAA

C1–C26.216.30
C2–C36.336.96
C3–C46.776.26
C4–C56.756.28
C5–C66.826.63
C6–C16.446.48
C1–C74.652.22
C7–O85.325.22
C7–O910.3011.28
C2–O11(C4–O13)4.495.76
O11–C12(O13–C14)4.134.99
O9–H106.446.61
C12–H13(C14–H15)4.985.08
C12–H14(C14–H16)5.264.70
C12–H15(C14–H17)4.985.07
C3–H16(C2–H11)5.144.98
C4–H17(C3–H12)5.014.96
C5–H185.055.00
C6–H195.325.22

The atoms indicated in the parenthesis belong to AA.
Stretching force constants are given in mdyn .
For numbering of atoms refer to Figures 1(a) and 1(b).