| 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 |
|
