|
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 CH3CH(CH3)CH3 (Isobutane)
1A1 C3V
1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N
B3LYP/6-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3755 |
|
-0.0000 |
-0.0000 |
-0.3755 |
| H2 |
0.0000 |
0.0000 |
1.4771 |
|
-0.0000 |
-0.0000 |
-1.4771 |
| C3 |
0.0000 |
1.4669 |
-0.0966 |
|
1.4669 |
0.0000 |
0.0966 |
| C4 |
1.2704 |
-0.7335 |
-0.0966 |
|
-0.7335 |
-1.2704 |
0.0966 |
| C5 |
-1.2704 |
-0.7335 |
-0.0966 |
|
-0.7335 |
1.2704 |
0.0966 |
| H6 |
0.0000 |
1.5207 |
-1.1936 |
|
1.5207 |
0.0000 |
1.1936 |
| H7 |
1.3170 |
-0.7604 |
-1.1936 |
|
-0.7604 |
-1.3170 |
1.1936 |
| H8 |
-1.3170 |
-0.7604 |
-1.1936 |
|
-0.7604 |
1.3170 |
1.1936 |
| H9 |
0.8872 |
2.0010 |
0.2650 |
|
2.0010 |
-0.8872 |
-0.2650 |
| H10 |
-0.8872 |
2.0010 |
0.2650 |
|
2.0010 |
0.8872 |
-0.2650 |
| H11 |
1.2893 |
-1.7689 |
0.2650 |
|
-1.7689 |
-1.2893 |
-0.2650 |
| H12 |
2.1765 |
-0.2322 |
0.2650 |
|
-0.2322 |
-2.1765 |
-0.2650 |
| H13 |
-2.1765 |
-0.2322 |
0.2650 |
|
-0.2322 |
2.1765 |
-0.2650 |
| H14 |
-1.2893 |
-1.7689 |
0.2650 |
|
-1.7689 |
1.2893 |
-0.2650 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1017 |
1.5410 |
1.5410 |
1.5410 |
2.1851 |
2.1851 |
2.1851 |
2.1917 |
2.1917 |
2.1917 |
2.1917 |
2.1917 |
2.1917 |
| H2 |
1.1017 |
| 2.1514 |
2.1514 |
2.1514 |
3.0734 |
3.0734 |
3.0734 |
2.5021 |
2.5021 |
2.5021 |
2.5021 |
2.5021 |
2.5021 |
| C3 |
1.5410 |
2.1514 |
| 2.5408 |
2.5408 |
1.0984 |
2.8105 |
2.8105 |
1.0969 |
1.0969 |
3.5019 |
2.7848 |
2.7848 |
3.5019 |
| C4 |
1.5410 |
2.1514 |
2.5408 |
| 2.5408 |
2.8105 |
1.0984 |
2.8105 |
2.7848 |
3.5019 |
1.0969 |
1.0969 |
3.5019 |
2.7848 |
| C5 |
1.5410 |
2.1514 |
2.5408 |
2.5408 |
| 2.8105 |
2.8105 |
1.0984 |
3.5019 |
2.7848 |
2.7848 |
3.5019 |
1.0969 |
1.0969 |
| H6 |
2.1851 |
3.0734 |
1.0984 |
2.8105 |
2.8105 |
| 2.6340 |
2.6340 |
1.7735 |
1.7735 |
3.8225 |
3.1524 |
3.1524 |
3.8225 |
| H7 |
2.1851 |
3.0734 |
2.8105 |
1.0984 |
2.8105 |
2.6340 |
| 2.6340 |
3.1524 |
3.8225 |
1.7735 |
1.7735 |
3.8225 |
3.1524 |
| H8 |
2.1851 |
3.0734 |
2.8105 |
2.8105 |
1.0984 |
2.6340 |
2.6340 |
| 3.8225 |
3.1524 |
3.1524 |
3.8225 |
1.7735 |
1.7735 |
| H9 |
2.1917 |
2.5021 |
1.0969 |
2.7848 |
3.5019 |
1.7735 |
3.1524 |
3.8225 |
| 1.7744 |
3.7913 |
2.5787 |
3.7913 |
4.3531 |
| H10 |
2.1917 |
2.5021 |
1.0969 |
3.5019 |
2.7848 |
1.7735 |
3.8225 |
3.1524 |
1.7744 |
| 4.3531 |
3.7913 |
2.5787 |
3.7913 |
| H11 |
2.1917 |
2.5021 |
3.5019 |
1.0969 |
2.7848 |
3.8225 |
1.7735 |
3.1524 |
3.7913 |
4.3531 |
| 1.7744 |
3.7913 |
2.5787 |
| H12 |
2.1917 |
2.5021 |
2.7848 |
1.0969 |
3.5019 |
3.1524 |
1.7735 |
3.8225 |
2.5787 |
3.7913 |
1.7744 |
| 4.3531 |
3.7913 |
| H13 |
2.1917 |
2.5021 |
2.7848 |
3.5019 |
1.0969 |
3.1524 |
3.8225 |
1.7735 |
3.7913 |
2.5787 |
3.7913 |
4.3531 |
| 1.7744 |
| H14 |
2.1917 |
2.5021 |
3.5019 |
2.7848 |
1.0969 |
3.8225 |
3.1524 |
1.7735 |
4.3531 |
3.7913 |
2.5787 |
3.7913 |
1.7744 |
|
Maximum atom distance is 4.3531Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
111.054 |
|
C3 |
C1 |
C5 |
111.054 |
|
C4 |
C1 |
C5 |
111.054 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.645 |
|
C1 |
C3 |
H9 |
111.256 |
|
C1 |
C3 |
H10 |
111.256 |
|
C1 |
C4 |
H7 |
110.645 |
|
C1 |
C4 |
H11 |
111.256 |
|
C1 |
C4 |
H12 |
111.256 |
|
C1 |
C5 |
H8 |
110.645 |
|
C1 |
C5 |
H13 |
111.256 |
|
C1 |
C5 |
H14 |
111.256 |
|
H2 |
C1 |
C3 |
107.838 |
|
H2 |
C1 |
C4 |
107.838 |
|
H2 |
C1 |
C5 |
107.838 |
|
H6 |
C3 |
H9 |
107.781 |
|
H6 |
C3 |
H10 |
107.781 |
|
H7 |
C4 |
H11 |
107.781 |
|
H7 |
C4 |
H12 |
107.781 |
|
H8 |
C5 |
H13 |
107.781 |
|
H8 |
C5 |
H14 |
107.781 |
|
H9 |
C3 |
H10 |
107.971 |
|
H11 |
C4 |
H12 |
107.971 |
|
H13 |
C5 |
H14 |
107.971 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.