Geometrical Parameters Methods
HF B3LYP B3PW91
6-311+G (d, p) 6-31+G (d, p) 6-311+G (d, p) 6-31+G (d, p) 6-311+G (d, p)
Bond length (Å)
O1-C3 1.321 1.343 1.342 1.337 1.336
O2-C3 1.179 1.210 1.202 1.209 1.201
C3-C4 1.537 1.553 1.553 1.549 1.538
C4-H5 1.089 1.099 1.097 1.100 1.097
C4-N6 1.461 1.478 1.477 1.471 1.468
C4-C10 1.544 1.553 1.552 1.547 1.548
C6-H7 1.001 1.017 1.016 1.016 1.012
C6-H8 2.032 1.867 1.881 1.825 1.884
C6-H9 0.997 1.014 1.012 1.013 1.013
C10-H11 1.088 1.100 1.097 1.100 1.099
C10-C12 1.533 1.539 1.537 1.533 1.520
C10-C16 1.533 1.538 1.536 1.532 1.532
C12-H13 1.079 1.089 1.087 1.090 1.090
C12-H14 1.085 1.095 1.093 1.095 1.093
C12-H15 1.088 1.098 1.096 1.097 1.094
C16-H17 1.084 1.094 1.092 1.094 1.094
C16-H18 1.088 1.098 1.096 1.097 1.095
C16-H19 1.085 1.094 1.092 1.094 1.093
Bond angle (°)
O1-C3-O2 121.59 122.03 122.05 122.38 122.98
O1-C3-C4 113.96 113.31 113.30 112.96 113.45
O2-C3-C4 124.41 124.62 124.61 124.62 123.54
C3-C4-H5 104.64 104.97 104.75 104.89 106.34
C3-C4-N6 107.31 107.13 107.38 107.03 107.66
C3-C4-C10 113.01 113.61 113.47 113.69 111.27
H5-C4-N6 106.01 106.21 106.18 106.44 112.99
H5-C4-C10 108.20 107.86 107.87 107.83 108.21
N6-C4-C10 116.76 116.21 116.32 116.12 110.30
C4-N6-H7 111.54 111.49 111.47 111.41 112.12
C4-N6-H8 81.09 84.62 84.15 84.86 83.18
C4-N6-H9 111.64 112.00 111.89 112.11 111.80
H7-N6-H8 108.16 106.20 106.43 106.36 131.59
H7-N6-H9 107.64 107.52 107.46 107.58 107.52
H8-C6-H9 133.48 132.68 132.99 132.22 108.13
C4-C10-H11 107.78 107.50 107.50 107.53 106.74
C4-C10-C12 111.42 111.75 111.70 111.71 112.86
C4-C10-C16 111.55 111.3 111.40 111.19 110.75
H11-C10-C12 108.19 108.22 108.23 108.25 108.31
H11-C10-C16 108.33 108.34 108.33 108.43 108.39
C12-C10-C16 109.43 109.55 109.53 109.58 109.60
C10-C12-H13 111.76 111.61 111.66 111.53 112.50
C10-C12-H14 110.10 110.06 110.09 110.13 109.59
C10-C12-H15 110.45 110.39 110.37 110.40 111.06
H13-C12-H14 108.24 108.74 108.65 108.77 108.21
H13-C12-H15 108.67 108.46 108.47 108.42 107.40
H14-C12-H15 107.46 107.4 107.45 107.44 107.88
C10-C16-H17 112.75 113.12 113.09 113.21 113.78
C10-C16-H18 111.24 111.06 111.09 111.02 110.67
C10-C16-H19 109.92 109.87 109.86 109.93 110.05
H17-C16-H18 108.05 107.99 108.02 107.99 107.75
H17-C16-H19 107.28 107.24 107.25 107.17 106.67
H18-C16-H19 107.35 107.29 107.27 107.25 107.63
Dihedral angles (˚)
O1-C3-C4-H5 -79.63 -93.09 -92.17 -94.43 -145.33
O1-C3-C4-N6 32.70 19.54 20.43 18.38 -23.95
O1-C3-C4-C10 162.86 149.28 150.41 147.98 97.03
O2-C3-C4-H5 98.87 85.14 86.09 83.82 35.52
O2-C3-C4-N6 -148.78 -162.21 -161.29 -163.35 156.90
O2-C3-C4-C10 -18.62 -32.47 -31.31 -33.75 -82.10
C3-C4-N6-H7 80.52 88.46 87.97 89.56 151.93
C3-C4-N6-H8 -25.57 -16.85 -17.41 -16.02 19.63
O3-C4-C6-H9 -158.98 -150.99 -151.64 -149.80 -87.21
H5-C4-O6-H7 -168.06 -159.73 -160.38 -158.67 -90.92
H5-C4-O6-H8 85.83 94.94 94.22 95.73 136.76
H5-C4-O6-H9 -47.57 -39.19 -40.01 -38.03 29.92
C10-C4-N6-H7 -47.48 -39.77 -40.38 -38.64 30.34
C10-C4-N6-H8 -153.59 -145.09 -145.77 -144.22 -101.95
C10-C4-N6-H9 72.99 80.76 79.99 81.99 151.19
C3-C4-C10-H11 -47.10 -49.82 -49.48 -50.17 -67.78
C3-C4-C10-C12 71.45 68.79 69.11 68.46 51.10
C3-C4-C10-C16 -165.9 -168.34 -168.03 -168.74 174.41
C5-C4-C10-H11 -162.49 -165.75 -165.05 -166.03 175.72
C5-C4-C10-C12 -43.94 -47.14 -46.46 -47.39 -65.38
C5-C4-C10-C16 78.69 75.72 76.39 75.39 57.92
N6-C4-C10-H11 78.08 75.17 75.85 74.68 51.64
N6-C4-C10-C12 -163.35 -166.20 -165.55 -166.66 170.52
N6-C4-C10-C16 -40.71 -43.34 -42.69 -43.88 -66.15
C4-C10-C12-H13 -57.57 -58.20 -58.30 -57.86 -60.55
C4-C10-C12-H14 -177.91 -179.05 -179.09 -178.74 179.0
C4-C10-C12-H15 63.55 62.50 62.44 62.76 59.88
H11-C10-C12-H13 60.73 59.97 59.85 60.35 57.41
H11-C10-C12-H14 -59.59 -60.86 -60.93 -60.52 -63.03
H11-C10-C12-H15 -178.13 -179.31 -179.39 -179.01 177.85
C16-C10-C12-H13 178.58 177.91 177.78 178.44 175.50
C16-C10-C12-H14 58.24 57.06 56.99 57.55 55.05
C16-C10-C12-H15 -60.28 -61.37 -61.46 -60.93 -64.05
C4-C10-C16-H17 63.43 62.42 62.32 62.43 59.27
C4-C10-C16-H18 -58.14 -59.21 -59.33 -59.23 -62.22
C4-C10-C16-H19 -176.91 -177.75 -177.87 -177.74 178.92
H11-C10-C16-H17 -55.04 -55.59 -55.71 -55.59 -57.51
H11-C10-C16-H18 -176.61 -177.22 -177.38 -177.25 -179.02
H11-C10-C16-H19 64.60 64.22 64.07 64.22 62.13
C12-C10-C16-H17 -172.79 -173.45 -173.58 -173.56 -175.55
C12-C10-C16-H18 65.62 64.90 64.75 64.76 62.94
C12-C10-C16-H19 -53.14 -53.64 -53.78 -53.74 -55.904
Table 1: Optimized geometrical parameters for L-Valine computed at HF/DFT(B3LYP&B3PW91) with 6-31& 6-311G(d, p) basis sets.