Geometrical parameter HF/ 6-311+G(d,p) HF/ 6-311++G (d,p) B3LYP/ 6-311 +G (d,p) B3LYP/ 6-311++G(d, p) B3PW91/ 6-311+G(d,p) B3PW91/ 6-311++G(d,p)
Bond length(Å)
C1-C2 1.390 1.390 1.399 1.399 1.393 1.397
C1-C6 1.385 1.386 1.393 1.393 1.388 1.391
C1-H7 1.076 1.007 1.085 1.085 1.085 1.086
C2-C3 1.390 1.390 1.399 1.399 1.393 1.397
C2-C12 1.513 1.513 1.512 1.512 1.507 1.507
C3-C4 1.385 1.385 1.393 1.393 1.388 1.391
C3-H8 1.076 1.076 1.085 1.085 1.085 1.086
C4-C5 1.385 1.385 1.393 1.394 1.388 1.391
C4-H9 1.075 1.075 1.084 1.084 1.083 1.085
C5-C6 1.385 1.585 1.394 1.394 1.388 1.391
C5-H10 1.075 1.075 1.084 1.084 1.083 1.085
C6-H11 1.075 1.075 1.084 1.084 1.083 1.085
C12-C13 1.535 1.535 1.541 1.541 1.533 1.535
C12-H17 1.087 1.087 1.095 1.095 1.094 1.096
C12-H18 1.087 1.087 1.095 1.095 1.094 1.096
C13-H14 1.087 1.087 1.095 1.095 1.094 1.096
C13-C15 1.527 1.527 1.530 1.530 1.524 1.525
C13-H16 1.087 1.087 1.095 1.095 1.094 1.096
C15-H19 1.086 1.086 1.093 1.093 1.092 1.093
C15-H20 1.087 1.087 1.094 1.094 1.093 1.095
C15-H21 1.087 1.087 1.094 1.094 1.093 1.095
Bond Angle(º)
C2-C1-C6 121.024 121.024 121.059 121.057 121.010 121.049
C2-C1-H7 119.540 119.540 119.350 119.383 119.350 119.352
C6-C1-H7 119.434 119.434 119.638 119.558 119.638 119.598
C1-C2-C3 118.182 118.181 118.247 118.145 118.247 118.158
C1-C2-C12 120.903 120.902 120.861 120.909 120.861 120.908
C3-C2-C12 120.903 120.904 120.865 120.922 120.865 120.906
C2-C3-C4 121.024 121.025 121.010 121.056 121.010 121.049
C2-C3-H8 119.540 119.539 119.351 119.386 119.351 119.352
C4-C3-H8 119.435 119.434 119.638 119.556 119.638 119.598
C3-C4-C5 120.201 120.200 120.131 120.144 120.131 120.143
C3-C4-H9 119.750 119.751 119.814 119.799 119.814 119.799
C5-C4-H9 120.047 120.048 120.053 120.055 120.053 120.055
C4-C5-C6 119.366 119.367 119.469 119.452 119.469 119.455
C4-C5-H10 120.316 120.316 120.265 120.273 120.265 120.271
C6-C5-C10 120.316 120.315 120.265 120.273 120.265 120.271
C1-C6-C5 120.201 120.200 120.131 120.143 120.131 120.143
C1-C6-H11 119.751 119.751 119.814 119.800 119.814 119.799
C5-C6-H11 120.047 120.047 120.053 120.055 120.053 120.056
C2-C12-C13 113.214 113.218 112.942 113.225 112.942 112.984
C2-C12-H17 109.311 109.310 109.552 109.515 109.552 109.546
C2-C12-H18 109.312 109.314 109.550 109.518 109.550 109.551
C13-C12-H17 109.148 109.144 109.045 108.940 109.045 109.060
C13-C12-H18 109.149 109.145 109.046 108.941 109.046 109.057
H17-C12-H18 106.483 106.486 106.495 106.474 106.495 106.426
C12-C13-H14 109.131 109.131 108.989 108.972 108.989 108.944
C12-C13-C15 112.702 112.701 112.693 112.872 112.693 112.893
C12-C13-H16 109.133 109.132 108.990 108.972 108.990 108.941
H14-C13-C15 109.686 109.689 109.921 109.842 109.9213 109.926
H14-C13-H16 106.295 109.294 106.103 106.102 106.103 105.970
C15-C13-H16 109.685 109.686 109.921 109.845 109.921 109.922
C13-C15-H19 111.070 111.065 111.376 111.269 111.376 111.322
C13-C15-H20 111.212 111.213 111.180 111.258 111.180 111.297
C13-C15-H21 111.211 111.211 111.181 111.261 111.181 111.295
H19-C15-H20 107.732 107.741 107.685 107.655 107.685 107.614
H19-C15-H21 107.732 107.741 107.684 107.655 107.684 107.613
H20-C15-H21 107.699 107.699 107.548 107.552 107.548 107.501
Dihedral Angle (º)
C6-C1-C2-C3 -0.2286 -0.2368 -0.1521 -0.1869 -0.1521 -0.1666
C6 -C1-C2-C12 178.5556 178.5336 178.0406 178.1085 178.0406 177.9944
H7-C1-C2-C3 179.5007 179.5038 179.5501 179.5035 179.5501 179.5225
H7-C1-C2-C12 -1.7151 -1.7257 -2.2572 -2.2012 -2.2572 -2.3165
C2-C1-C6-C5 0.0739 0.0838 0.0302 0.0399 0.0302 0.0255
C2-C1-C6-H11 179.829 179.8267 179.776 179.7575 179.776 179.747
H7-C1-C6-C5 -179.6557 -179.6572 -179.6712 -179.6499 -179.6712 -179.6628
H7-C1-C6-H11 0.0994 0.0858 0.0746 0.0677 0.0746 0.0587
C1-C2-C3-C4 0.2286 0.2368 0.1525 0.1871 0.1525 0.1667
C1-C2-C3-H8 -179.4989 -179.5024 -179.5501 -179.5054 -179.5501 -179.5221
C12-C2-C3-C4 -178.5556 -178.5336 -178.0401 -178.1081 -178.0401 -177.9944
C12-C2-C3-H8 1.7169 1.7272 2.2573 2.1995 2.2573 2.3169
C1-C2-C12-C13 -89.3641 -89.3567 -89.0743 -89.0714 -89.0743 -89.0769
C1-C2-C12-H17 32.5395 32.5431 32.6862 32.7195 32.6862 32.7267
C1-C2-C12-H18 148.7309 148.7389 149.165 149.1335 149.165 149.1201
C3-C2-C12-C13 89.3802 89.3802 89.071 89.1765 89.071 89.0334
C3-C2-C12-H17 -148.7094 -148.7201 -149.1686 -149.0326 -149.1686 -149.1631
C3-C2-C12-H18 -32.518 -32.5243 -32.6898 -32.6186 -32.6898 -32.7696
C2-C3-C4-C5 -0.074 -0.0838 -0.031 -0.0404 -0.031 -0.0257
C2-C3-C4-H9 -179.8288 -179.8268 -179.7766 -179.759 -179.7766 -179.7468
H8-C3-C4-H9 179.6539 179.6557 179.6707 179.6516 179.6707 179.6622
H8-C3-C4-H9 -0.1009 -0.0873 -0.0749 -0.0671 -0.0749 -0.0589
C3-C4-C5-C6 -0.0862 -0.0751 -0.0942 -0.1109 -0.0942 -0.1189
C3-C4-C5-H10 -179.8106 -179.8093 -179.8245 -179.8336 -179.8245 -179.8281
Table 1: The optimized geometrical parameters of propylbenzene.