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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H12 (2,3-dimethylbut-1-ene)
1A' C2
1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9518 |
-1.8456 |
0.0000 |
|
-1.7851 |
-1.0608 |
0.0000 |
| C2 |
-0.0663 |
-0.8309 |
0.0000 |
|
-0.8254 |
-0.1160 |
0.0000 |
| C3 |
-0.5382 |
0.6359 |
0.0000 |
|
0.6670 |
-0.4990 |
0.0000 |
| C4 |
1.4417 |
-1.0924 |
0.0000 |
|
-1.1770 |
1.3736 |
0.0000 |
| C5 |
-0.0663 |
1.3923 |
1.2831 |
|
1.3938 |
0.0174 |
1.2831 |
| C6 |
-0.0663 |
1.3923 |
-1.2831 |
|
1.3938 |
0.0174 |
-1.2831 |
| H7 |
-0.6307 |
-2.8908 |
0.0000 |
|
-2.8478 |
-0.8030 |
0.0000 |
| H8 |
-2.0304 |
-1.6664 |
0.0000 |
|
-1.5416 |
-2.1267 |
0.0000 |
| H9 |
-1.6435 |
0.6236 |
0.0000 |
|
0.7211 |
-1.6031 |
0.0000 |
| H10 |
1.6466 |
-2.1745 |
0.0000 |
|
-2.2694 |
1.5132 |
0.0000 |
| H11 |
1.9226 |
-0.6497 |
-0.8902 |
|
-0.7638 |
1.8801 |
-0.8902 |
| H12 |
1.9226 |
-0.6497 |
0.8902 |
|
-0.7638 |
1.8801 |
0.8902 |
| H13 |
-0.4786 |
2.4159 |
1.2921 |
|
2.4403 |
-0.3328 |
1.2921 |
| H14 |
-0.4074 |
0.8672 |
2.1904 |
|
0.8901 |
-0.3547 |
2.1904 |
| H15 |
1.0336 |
1.4657 |
1.3109 |
|
1.4010 |
1.1197 |
1.3109 |
| H16 |
-0.4786 |
2.4159 |
-1.2921 |
|
2.4403 |
-0.3328 |
-1.2921 |
| H17 |
-0.4074 |
0.8672 |
-2.1904 |
|
0.8901 |
-0.3547 |
-2.1904 |
| H18 |
1.0336 |
1.4657 |
-1.3109 |
|
1.4010 |
1.1197 |
-1.3109 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3467 |
2.5157 |
2.5092 |
3.5937 |
3.5937 |
1.0934 |
1.0934 |
2.5642 |
2.6191 |
3.2380 |
3.2380 |
4.4781 |
3.5289 |
4.0774 |
4.4781 |
3.5289 |
4.0774 |
| C2 |
1.3467 |
|
1.5408 |
1.5305 |
2.5669 |
2.5669 |
2.1358 |
2.1344 |
2.1455 |
2.1770 |
2.1865 |
2.1865 |
3.5187 |
2.7925 |
2.8641 |
3.5187 |
2.7925 |
2.8641 |
| C3 |
2.5157 |
1.5408 |
| 2.6281 |
1.5624 |
1.5624 |
3.5279 |
2.7436 |
1.1054 |
3.5597 |
2.9155 |
2.9155 |
2.2004 |
2.2064 |
2.2085 |
2.2004 |
2.2064 |
2.2085 |
| C4 |
2.5092 |
1.5305 |
2.6281 |
| 3.1772 |
3.1772 |
2.7439 |
3.5192 |
3.5303 |
1.1013 |
1.1044 |
1.1044 |
4.2030 |
3.4724 |
2.9033 |
4.2030 |
3.4724 |
2.9033 |
| C5 |
3.5937 |
2.5669 |
1.5624 |
3.1772 |
| 2.5661 |
4.5067 |
3.8548 |
2.1736 |
4.1597 |
3.5844 |
2.8774 |
1.1035 |
1.1024 |
1.1027 |
2.8017 |
3.5294 |
2.8185 |
| C6 |
3.5937 |
2.5669 |
1.5624 |
3.1772 |
2.5661 |
| 4.5067 |
3.8548 |
2.1736 |
4.1597 |
2.8774 |
3.5844 |
2.8017 |
3.5294 |
2.8185 |
1.1035 |
1.1024 |
1.1027 |
| H7 |
1.0934 |
2.1358 |
3.5279 |
2.7439 |
4.5067 |
4.5067 |
| 1.8596 |
3.6574 |
2.3873 |
3.5121 |
3.5121 |
5.4639 |
4.3555 |
4.8444 |
5.4639 |
4.3555 |
4.8444 |
| H8 |
1.0934 |
2.1344 |
2.7436 |
3.5192 |
3.8548 |
3.8548 |
1.8596 |
| 2.3224 |
3.7120 |
4.1776 |
4.1776 |
4.5544 |
3.7217 |
4.5735 |
4.5544 |
3.7217 |
4.5735 |
| H9 |
2.5642 |
2.1455 |
1.1054 |
3.5303 |
2.1736 |
2.1736 |
3.6574 |
2.3224 |
| 4.3190 |
3.8898 |
3.8898 |
2.4978 |
2.5268 |
3.0975 |
2.4978 |
2.5268 |
3.0975 |
| H10 |
2.6191 |
2.1770 |
3.5597 |
1.1013 |
4.1597 |
4.1597 |
2.3873 |
3.7120 |
4.3190 |
| 1.7871 |
1.7871 |
5.2209 |
4.2742 |
3.9173 |
5.2209 |
4.2742 |
3.9173 |
| H11 |
3.2380 |
2.1865 |
2.9155 |
1.1044 |
3.5844 |
2.8774 |
3.5121 |
4.1776 |
3.8898 |
1.7871 |
| 1.7804 |
4.4638 |
4.1497 |
3.1796 |
3.9147 |
3.0693 |
2.3328 |
| H12 |
3.2380 |
2.1865 |
2.9155 |
1.1044 |
2.8774 |
3.5844 |
3.5121 |
4.1776 |
3.8898 |
1.7871 |
1.7804 |
| 3.9147 |
3.0693 |
2.3328 |
4.4638 |
4.1497 |
3.1796 |
| H13 |
4.4781 |
3.5187 |
2.2004 |
4.2030 |
1.1035 |
2.8017 |
5.4639 |
4.5544 |
2.4978 |
5.2209 |
4.4638 |
3.9147 |
| 1.7917 |
1.7861 |
2.5843 |
3.8120 |
3.1568 |
| H14 |
3.5289 |
2.7925 |
2.2064 |
3.4724 |
1.1024 |
3.5294 |
4.3555 |
3.7217 |
2.5268 |
4.2742 |
4.1497 |
3.0693 |
1.7917 |
| 1.7912 |
3.8120 |
4.3807 |
3.8333 |
| H15 |
4.0774 |
2.8641 |
2.2085 |
2.9033 |
1.1027 |
2.8185 |
4.8444 |
4.5735 |
3.0975 |
3.9173 |
3.1796 |
2.3328 |
1.7861 |
1.7912 |
| 3.1568 |
3.8333 |
2.6219 |
| H16 |
4.4781 |
3.5187 |
2.2004 |
4.2030 |
2.8017 |
1.1035 |
5.4639 |
4.5544 |
2.4978 |
5.2209 |
3.9147 |
4.4638 |
2.5843 |
3.8120 |
3.1568 |
| 1.7917 |
1.7861 |
| H17 |
3.5289 |
2.7925 |
2.2064 |
3.4724 |
3.5294 |
1.1024 |
4.3555 |
3.7217 |
2.5268 |
4.2742 |
3.0693 |
4.1497 |
3.8120 |
4.3807 |
3.8333 |
1.7917 |
| 1.7912 |
| H18 |
4.0774 |
2.8641 |
2.2085 |
2.9033 |
2.8185 |
1.1027 |
4.8444 |
4.5735 |
3.0975 |
3.9173 |
2.3328 |
3.1796 |
3.1568 |
3.8333 |
2.6219 |
1.7861 |
1.7912 |
|
Maximum atom distance is 5.4639Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.055 |
|
C1 |
C2 |
C4 |
121.273 |
|
C2 |
C3 |
C5 |
111.617 |
|
C2 |
C3 |
C6 |
111.617 |
|
C3 |
C2 |
C4 |
117.671 |
|
C5 |
C3 |
C6 |
110.411 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.814 |
|
C2 |
C1 |
H8 |
121.679 |
|
C2 |
C3 |
H9 |
107.195 |
|
C2 |
C4 |
H10 |
110.561 |
|
C2 |
C4 |
H11 |
111.131 |
|
C2 |
C4 |
H12 |
111.131 |
|
C3 |
C5 |
H13 |
110.058 |
|
C3 |
C5 |
H14 |
110.597 |
|
C3 |
C5 |
H15 |
110.746 |
|
C3 |
C6 |
H16 |
110.058 |
|
C3 |
C6 |
H17 |
110.597 |
|
C3 |
C6 |
H18 |
110.746 |
|
C5 |
C3 |
H9 |
107.902 |
|
C6 |
C3 |
H9 |
107.902 |
|
H7 |
C1 |
H8 |
116.507 |
|
H10 |
C4 |
H11 |
108.234 |
|
H10 |
C4 |
H12 |
108.234 |
|
H11 |
C4 |
H12 |
107.421 |
|
H13 |
C5 |
H14 |
108.628 |
|
H13 |
C5 |
H15 |
108.106 |
|
H14 |
C5 |
H15 |
108.636 |
|
H16 |
C6 |
H17 |
108.628 |
|
H16 |
C6 |
H18 |
108.106 |
|
H17 |
C6 |
H18 |
108.636 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.