Figures & data
Figure 1. Ball and stick model with labels of optimized structure of the β-sitosterol molecule. Red: oxygen; dark gray: carbon; light gray: hydrogen (PM3 result).
![Figure 1. Ball and stick model with labels of optimized structure of the β-sitosterol molecule. Red: oxygen; dark gray: carbon; light gray: hydrogen (PM3 result).](/cms/asset/15c9716b-5a29-4fc9-b088-495a50b387c3/iphb_a_423084_f0001_b.gif)
Figure 2. Bond lengths between carbon atoms in β-sitosterol molecule; hydrogen atoms are not displayed (PM3 result).
![Figure 2. Bond lengths between carbon atoms in β-sitosterol molecule; hydrogen atoms are not displayed (PM3 result).](/cms/asset/12a5b8ea-be73-4df6-839a-03d654fdb9cb/iphb_a_423084_f0002_b.gif)
Table 1. Energy contributions (in kcal/mol) after molecular mechanics (MM) method with MM+ force field.
Table 2. Calculated energies (in kcal/mol) after PM3 method.
Table 3. The first 16 relatively larger infrared intensities (in km/mol) and the corresponding harmonic frequencies (in cm−1) after PM3 method.
Table 4. Some of the calculated quantities after DFT/B3LYP/6-31G* method.