|
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 (1-Butene, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 INChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N
G3MP2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.9694 |
1.3353 |
0.0278 |
H2 |
0.3678 |
1.8752 |
-0.7106 |
H3 |
2.0210 |
1.4495 |
-0.2466 |
H4 |
0.8106 |
1.8293 |
0.9931 |
C5 |
-1.8954 |
0.0791 |
-0.3980 |
H6 |
-1.8759 |
1.1674 |
-0.4946 |
H7 |
-2.8922 |
-0.2049 |
-0.0489 |
H8 |
-1.7461 |
-0.3524 |
-1.3915 |
C9 |
-0.8187 |
-0.4208 |
0.5679 |
H10 |
-0.9250 |
-1.5028 |
0.7023 |
H11 |
-0.9798 |
0.0369 |
1.5532 |
C12 |
0.5809 |
-0.1154 |
0.1029 |
C13 |
1.4346 |
-1.0919 |
-0.2345 |
H14 |
1.1521 |
-2.1389 |
-0.1770 |
H15 |
2.4428 |
-0.8771 |
-0.5759 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
C13 |
H14 |
H15 |
C1 |
|
1.0948 |
1.0928 |
1.0960 |
3.1570 |
2.8977 |
4.1582 |
3.4981 |
2.5638 |
3.4783 |
2.7951 |
1.5037 |
2.4853 |
3.4850 |
2.7258 |
H2 |
1.0948 |
| 1.7691 |
1.7608 |
2.9062 |
2.3626 |
3.9233 |
3.1455 |
2.8834 |
3.8831 |
3.2125 |
2.1609 |
3.1888 |
4.1246 |
3.4495 |
H3 |
1.0928 |
1.7691 |
| 1.7738 |
4.1521 |
3.9150 |
5.1881 |
4.3300 |
3.4965 |
4.2774 |
3.7736 |
2.1553 |
2.6083 |
3.6928 |
2.3874 |
H4 |
1.0960 |
1.7608 |
1.7738 |
| 3.5101 |
3.1414 |
4.3513 |
4.1210 |
2.8104 |
3.7683 |
2.5946 |
2.1511 |
3.2296 |
4.1512 |
3.5286 |
C5 |
3.1570 |
2.9062 |
4.1521 |
3.5101 |
|
1.0927 |
1.0936 |
1.0934 |
1.5305 |
2.1575 |
2.1557 |
2.5339 |
3.5337 |
3.7757 |
4.4460 |
H6 |
2.8977 |
2.3626 |
3.9150 |
3.1414 |
1.0927 |
| 1.7648 |
1.7695 |
2.1838 |
3.0768 |
2.5048 |
2.8352 |
4.0164 |
4.4946 |
4.7789 |
H7 |
4.1582 |
3.9233 |
5.1881 |
4.3513 |
1.0936 |
1.7648 |
| 1.7714 |
2.1741 |
2.4736 |
2.5065 |
3.4776 |
4.4207 |
4.4848 |
5.4030 |
H8 |
3.4981 |
3.1455 |
4.3300 |
4.1210 |
1.0934 |
1.7695 |
1.7714 |
| 2.1689 |
2.5261 |
3.0675 |
2.7756 |
3.4645 |
3.6148 |
4.2997 |
C9 |
2.5638 |
2.8834 |
3.4965 |
2.8104 |
1.5305 |
2.1838 |
2.1741 |
2.1689 |
|
1.0955 |
1.0983 |
1.5061 |
2.4843 |
2.7186 |
3.4863 |
H10 |
3.4783 |
3.8831 |
4.2774 |
3.7683 |
2.1575 |
3.0768 |
2.4736 |
2.5261 |
1.0955 |
| 1.7601 |
2.1335 |
2.5718 |
2.3436 |
3.6562 |
H11 |
2.7951 |
3.2125 |
3.7736 |
2.5946 |
2.1557 |
2.5048 |
2.5065 |
3.0675 |
1.0983 |
1.7601 |
| 2.1360 |
3.2093 |
3.5033 |
4.1332 |
C12 |
1.5037 |
2.1609 |
2.1553 |
2.1511 |
2.5339 |
2.8352 |
3.4776 |
2.7756 |
1.5061 |
2.1335 |
2.1360 |
|
1.3403 |
2.1211 |
2.1232 |
C13 |
2.4853 |
3.1888 |
2.6083 |
3.2296 |
3.5337 |
4.0164 |
4.4207 |
3.4645 |
2.4843 |
2.5718 |
3.2093 |
1.3403 |
|
1.0859 |
1.0860 |
H14 |
3.4850 |
4.1246 |
3.6928 |
4.1512 |
3.7757 |
4.4946 |
4.4848 |
3.6148 |
2.7186 |
2.3436 |
3.5033 |
2.1211 |
1.0859 |
| 1.8486 |
H15 |
2.7258 |
3.4495 |
2.3874 |
3.5286 |
4.4460 |
4.7789 |
5.4030 |
4.2997 |
3.4863 |
3.6562 |
4.1332 |
2.1232 |
1.0860 |
1.8486 |
|
Maximum atom distance is 5.4030Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.