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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 C5H10 (2-Butene, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 INChIKey=BKOOMYPCSUNDGP-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5145 |
0.4950 |
0.0000 |
|
0.2985 |
-1.5651 |
0.0000 |
| H2 |
-1.9733 |
-0.4826 |
0.0000 |
|
-0.7295 |
-1.8960 |
0.0000 |
| H3 |
-1.8737 |
1.0321 |
0.8739 |
|
0.7856 |
-1.9896 |
0.8739 |
| H4 |
-1.8737 |
1.0321 |
-0.8739 |
|
0.7856 |
-1.9896 |
-0.8739 |
| C5 |
0.2777 |
-2.1071 |
0.0000 |
|
-2.0547 |
0.5432 |
0.0000 |
| H6 |
0.6602 |
-2.6270 |
-0.8740 |
|
-2.5218 |
0.9887 |
-0.8740 |
| H7 |
0.6602 |
-2.6270 |
0.8740 |
|
-2.5218 |
0.9887 |
0.8740 |
| H8 |
-0.7983 |
-2.2099 |
0.0000 |
|
-2.2934 |
-0.5111 |
0.0000 |
| C9 |
0.7395 |
-0.6675 |
0.0000 |
|
-0.5682 |
0.8184 |
0.0000 |
| H10 |
1.8113 |
-0.5503 |
0.0000 |
|
-0.3157 |
1.8665 |
0.0000 |
| C11 |
0.0000 |
0.4480 |
0.0000 |
|
0.4444 |
-0.0569 |
0.0000 |
| C12 |
0.6548 |
1.8168 |
0.0000 |
|
1.8853 |
0.4186 |
0.0000 |
| H13 |
1.7353 |
1.7461 |
0.0000 |
|
1.9525 |
1.4994 |
0.0000 |
| H14 |
0.3534 |
2.3877 |
0.8744 |
|
2.4132 |
0.0472 |
0.8744 |
| H15 |
0.3534 |
2.3877 |
-0.8744 |
|
2.4132 |
0.0472 |
-0.8744 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
C12 |
H13 |
H14 |
H15 |
| C1 |
|
1.0799 |
1.0868 |
1.0868 |
3.1596 |
3.9039 |
3.9039 |
2.7981 |
2.5362 |
3.4862 |
1.5153 |
2.5403 |
3.4824 |
2.7993 |
2.7993 |
| H2 |
1.0799 |
| 1.7516 |
1.7516 |
2.7759 |
3.5068 |
3.5068 |
2.0890 |
2.7191 |
3.7851 |
2.1817 |
3.4920 |
4.3268 |
3.7969 |
3.7969 |
| H3 |
1.0868 |
1.7516 |
| 1.7479 |
3.9047 |
4.7817 |
4.4508 |
3.5257 |
3.2375 |
4.1044 |
2.1484 |
2.7880 |
3.7813 |
2.6072 |
3.1392 |
| H4 |
1.0868 |
1.7516 |
1.7479 |
| 3.9047 |
4.4508 |
4.7817 |
3.5257 |
3.2375 |
4.1044 |
2.1484 |
2.7880 |
3.7813 |
3.1392 |
2.6072 |
| C5 |
3.1596 |
2.7759 |
3.9047 |
3.9047 |
|
1.0865 |
1.0865 |
1.0809 |
1.5118 |
2.1853 |
2.5702 |
3.9420 |
4.1197 |
4.5797 |
4.5797 |
| H6 |
3.9039 |
3.5068 |
4.7817 |
4.4508 |
1.0865 |
| 1.7479 |
1.7508 |
2.1470 |
2.5301 |
3.2643 |
4.5289 |
4.5873 |
5.3196 |
5.0240 |
| H7 |
3.9039 |
3.5068 |
4.4508 |
4.7817 |
1.0865 |
1.7479 |
| 1.7508 |
2.1470 |
2.5301 |
3.2643 |
4.5289 |
4.5873 |
5.0240 |
5.3196 |
| H8 |
2.7981 |
2.0890 |
3.5257 |
3.5257 |
1.0809 |
1.7508 |
1.7508 |
| 2.1780 |
3.0926 |
2.7752 |
4.2809 |
4.6978 |
4.8196 |
4.8196 |
| C9 |
2.5362 |
2.7191 |
3.2375 |
3.2375 |
1.5118 |
2.1470 |
2.1470 |
2.1780 |
|
1.0781 |
1.3385 |
2.4858 |
2.6110 |
3.2012 |
3.2012 |
| H10 |
3.4862 |
3.7851 |
4.1044 |
4.1044 |
2.1853 |
2.5301 |
2.5301 |
3.0926 |
1.0781 |
| 2.0682 |
2.6345 |
2.2976 |
3.3943 |
3.3943 |
| C11 |
1.5153 |
2.1817 |
2.1484 |
2.1484 |
2.5702 |
3.2643 |
3.2643 |
2.7752 |
1.3385 |
2.0682 |
|
1.5173 |
2.1671 |
2.1568 |
2.1568 |
| C12 |
2.5403 |
3.4920 |
2.7880 |
2.7880 |
3.9420 |
4.5289 |
4.5289 |
4.2809 |
2.4858 |
2.6345 |
1.5173 |
|
1.0828 |
1.0869 |
1.0869 |
| H13 |
3.4824 |
4.3268 |
3.7813 |
3.7813 |
4.1197 |
4.5873 |
4.5873 |
4.6978 |
2.6110 |
2.2976 |
2.1671 |
1.0828 |
| 1.7566 |
1.7566 |
| H14 |
2.7993 |
3.7969 |
2.6072 |
3.1392 |
4.5797 |
5.3196 |
5.0240 |
4.8196 |
3.2012 |
3.3943 |
2.1568 |
1.0869 |
1.7566 |
| 1.7488 |
| H15 |
2.7993 |
3.7969 |
3.1392 |
2.6072 |
4.5797 |
5.0240 |
5.3196 |
4.8196 |
3.2012 |
3.3943 |
2.1568 |
1.0869 |
1.7566 |
1.7488 |
|
Maximum atom distance is 5.3196Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C11 |
C9 |
125.316 |
|
C1 |
C11 |
C12 |
113.791 |
|
C5 |
C9 |
C11 |
128.671 |
|
C9 |
C11 |
C12 |
120.892 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
107.878 |
|
H2 |
C1 |
H4 |
107.878 |
|
H2 |
C1 |
C11 |
113.363 |
|
H3 |
C1 |
H4 |
107.049 |
|
H3 |
C1 |
C11 |
110.218 |
|
H4 |
C1 |
C11 |
110.218 |
|
C5 |
C9 |
H10 |
114.033 |
|
H6 |
C5 |
H7 |
107.104 |
|
H6 |
C5 |
H8 |
107.758 |
|
H6 |
C5 |
C9 |
110.369 |
|
H7 |
C5 |
H8 |
107.758 |
|
H7 |
C5 |
C9 |
110.369 |
|
H8 |
C5 |
C9 |
113.245 |
|
H10 |
C9 |
C11 |
117.297 |
|
C11 |
C12 |
H13 |
111.824 |
|
C11 |
C12 |
H14 |
110.741 |
|
C11 |
C12 |
H15 |
110.741 |
|
H13 |
C12 |
H14 |
108.119 |
|
H13 |
C12 |
H15 |
108.119 |
|
H14 |
C12 |
H15 |
107.125 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.