|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5179 |
0.4974 |
0.0000 |
|
0.3075 |
-1.5675 |
0.0000 |
| H2 |
-1.9765 |
-0.4956 |
0.0000 |
|
-0.7343 |
-1.9008 |
0.0000 |
| H3 |
-1.8883 |
1.0404 |
0.8829 |
|
0.8010 |
-2.0016 |
0.8829 |
| H4 |
-1.8883 |
1.0404 |
-0.8829 |
|
0.8010 |
-2.0016 |
-0.8829 |
| C5 |
0.2691 |
-2.1146 |
0.0000 |
|
-2.0656 |
0.5265 |
0.0000 |
| H6 |
0.6492 |
-2.6495 |
-0.8831 |
|
-2.5499 |
0.9693 |
-0.8831 |
| H7 |
0.6492 |
-2.6495 |
0.8831 |
|
-2.5499 |
0.9693 |
0.8831 |
| H8 |
-0.8220 |
-2.2037 |
0.0000 |
|
-2.2879 |
-0.5455 |
0.0000 |
| C9 |
0.7449 |
-0.6769 |
0.0000 |
|
-0.5804 |
0.8223 |
0.0000 |
| H10 |
1.8318 |
-0.5606 |
0.0000 |
|
-0.3317 |
1.8867 |
0.0000 |
| C11 |
0.0000 |
0.4558 |
0.0000 |
|
0.4524 |
-0.0559 |
0.0000 |
| C12 |
0.6640 |
1.8242 |
0.0000 |
|
1.8919 |
0.4353 |
0.0000 |
| H13 |
1.7575 |
1.7456 |
0.0000 |
|
1.9480 |
1.5301 |
0.0000 |
| H14 |
0.3633 |
2.4083 |
0.8831 |
|
2.4347 |
0.0652 |
0.8831 |
| H15 |
0.3633 |
2.4083 |
-0.8831 |
|
2.4347 |
0.0652 |
-0.8831 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
C12 |
H13 |
H14 |
H15 |
| C1 |
|
1.0938 |
1.1006 |
1.1006 |
3.1648 |
3.9217 |
3.9217 |
2.7894 |
2.5495 |
3.5128 |
1.5185 |
2.5537 |
3.5052 |
2.8232 |
2.8232 |
| H2 |
1.0938 |
| 1.7739 |
1.7739 |
2.7684 |
3.5090 |
3.5090 |
2.0617 |
2.7275 |
3.8088 |
2.1936 |
3.5148 |
4.3550 |
3.8324 |
3.8324 |
| H3 |
1.1006 |
1.7739 |
| 1.7657 |
3.9227 |
4.8138 |
4.4782 |
3.5271 |
3.2653 |
4.1450 |
2.1649 |
2.8121 |
3.8168 |
2.6346 |
3.1717 |
| H4 |
1.1006 |
1.7739 |
1.7657 |
| 3.9227 |
4.4782 |
4.8138 |
3.5271 |
3.2653 |
4.1450 |
2.1649 |
2.8121 |
3.8168 |
3.1717 |
2.6346 |
| C5 |
3.1648 |
2.7684 |
3.9227 |
3.9227 |
|
1.1002 |
1.1002 |
1.0948 |
1.5143 |
2.2038 |
2.5844 |
3.9585 |
4.1372 |
4.6093 |
4.6093 |
| H6 |
3.9217 |
3.5090 |
4.8138 |
4.4782 |
1.1002 |
| 1.7661 |
1.7729 |
2.1633 |
2.5577 |
3.2931 |
4.5600 |
4.6179 |
5.3650 |
5.0659 |
| H7 |
3.9217 |
3.5090 |
4.4782 |
4.8138 |
1.1002 |
1.7661 |
| 1.7729 |
2.1633 |
2.5577 |
3.2931 |
4.5600 |
4.6179 |
5.0659 |
5.3650 |
| H8 |
2.7894 |
2.0617 |
3.5271 |
3.5271 |
1.0948 |
1.7729 |
1.7729 |
| 2.1878 |
3.1213 |
2.7837 |
4.2933 |
4.7171 |
4.8431 |
4.8431 |
| C9 |
2.5495 |
2.7275 |
3.2653 |
3.2653 |
1.5143 |
2.1633 |
2.1633 |
2.1878 |
|
1.0931 |
1.3557 |
2.5024 |
2.6256 |
3.2318 |
3.2318 |
| H10 |
3.5128 |
3.8088 |
4.1450 |
4.1450 |
2.2038 |
2.5577 |
2.5577 |
3.1213 |
1.0931 |
| 2.0949 |
2.6554 |
2.3074 |
3.4279 |
3.4279 |
| C11 |
1.5185 |
2.1936 |
2.1649 |
2.1649 |
2.5844 |
3.2931 |
3.2931 |
2.7837 |
1.3557 |
2.0949 |
|
1.5210 |
2.1800 |
2.1735 |
2.1735 |
| C12 |
2.5537 |
3.5148 |
2.8121 |
2.8121 |
3.9585 |
4.5600 |
4.5600 |
4.2933 |
2.5024 |
2.6554 |
1.5210 |
|
1.0963 |
1.1007 |
1.1007 |
| H13 |
3.5052 |
4.3550 |
3.8168 |
3.8168 |
4.1372 |
4.6179 |
4.6179 |
4.7171 |
2.6256 |
2.3074 |
2.1800 |
1.0963 |
| 1.7785 |
1.7785 |
| H14 |
2.8232 |
3.8324 |
2.6346 |
3.1717 |
4.6093 |
5.3650 |
5.0659 |
4.8431 |
3.2318 |
3.4279 |
2.1735 |
1.1007 |
1.7785 |
| 1.7663 |
| H15 |
2.8232 |
3.8324 |
3.1717 |
2.6346 |
4.6093 |
5.0659 |
5.3650 |
4.8431 |
3.2318 |
3.4279 |
2.1735 |
1.1007 |
1.7785 |
1.7663 |
|
Maximum atom distance is 5.3650Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C11 |
C9 |
124.901 |
|
C1 |
C11 |
C12 |
114.314 |
|
C5 |
C9 |
C11 |
128.357 |
|
C9 |
C11 |
C12 |
120.785 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
107.868 |
|
H2 |
C1 |
H4 |
107.868 |
|
H2 |
C1 |
C11 |
113.215 |
|
H3 |
C1 |
H4 |
106.669 |
|
H3 |
C1 |
C11 |
110.478 |
|
H4 |
C1 |
C11 |
110.478 |
|
C5 |
C9 |
H10 |
114.422 |
|
H6 |
C5 |
H7 |
106.770 |
|
H6 |
C5 |
H8 |
107.742 |
|
H6 |
C5 |
C9 |
110.673 |
|
H7 |
C5 |
H8 |
107.742 |
|
H7 |
C5 |
C9 |
110.673 |
|
H8 |
C5 |
C9 |
112.982 |
|
H10 |
C9 |
C11 |
117.221 |
|
C11 |
C12 |
H13 |
111.772 |
|
C11 |
C12 |
H14 |
110.989 |
|
C11 |
C12 |
H15 |
110.989 |
|
H13 |
C12 |
H14 |
108.091 |
|
H13 |
C12 |
H15 |
108.091 |
|
H14 |
C12 |
H15 |
106.708 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.