Atom position B3LYP/6-311+G(d,p) (ppm) TMS B3LYP/6-311+G(2d,p) GIAO (ppm) Shift (ppm) Experimental value
C3 22.62 205.09 182.47 175.0
C4 120.66 61.80 58.86 30.0
C10 148.14 34.32 113.82 125.0
C12 163.67 18.79 144.88 150.0
C16 165.71 16.75 148.96 150.0
N6 211.70 46.69 165.01 175.0
O1 103.74 423.74 320 -
O2 248.16 568.16 320 -
H5 28.85 3.03 25.82 19.0
H7 28.16 3.71 24.45 19.0
H8 28.17 3.70 24.47 19.0
H9 28.69 3.18 25.51 19.0
H11 31.15 0.72 30.43 -
H13 29.92 1.95 27.97 -
H14 31.74 0.13 31.61 -
H15 31.74 0.14 31.6 -
H17 32.14 0.26 31.88 -
H18 31.96 0.08 31.88 -
H19 31.13 0.74 30.39 -
Table 5: Experimental and Calculated 1H and 13C NMR of L-Valine.