|
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/SDD
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3787 |
|
-0.0000 |
0.0000 |
-0.3787 |
| H2 |
0.0000 |
0.0000 |
1.4809 |
|
-0.0000 |
0.0000 |
-1.4809 |
| C3 |
0.0000 |
1.4709 |
-0.0973 |
|
0.0000 |
-1.4709 |
0.0973 |
| C4 |
1.2738 |
-0.7354 |
-0.0973 |
|
1.2738 |
0.7354 |
0.0973 |
| C5 |
-1.2738 |
-0.7354 |
-0.0973 |
|
-1.2738 |
0.7354 |
0.0973 |
| H6 |
0.0000 |
1.5222 |
-1.1958 |
|
0.0000 |
-1.5222 |
1.1958 |
| H7 |
1.3183 |
-0.7611 |
-1.1958 |
|
1.3183 |
0.7611 |
1.1958 |
| H8 |
-1.3183 |
-0.7611 |
-1.1958 |
|
-1.3183 |
0.7611 |
1.1958 |
| H9 |
0.8887 |
2.0062 |
0.2642 |
|
0.8887 |
-2.0062 |
-0.2642 |
| H10 |
-0.8887 |
2.0062 |
0.2642 |
|
-0.8887 |
-2.0062 |
-0.2642 |
| H11 |
1.2931 |
-1.7727 |
0.2642 |
|
1.2931 |
1.7727 |
-0.2642 |
| H12 |
2.1817 |
-0.2335 |
0.2642 |
|
2.1817 |
0.2335 |
-0.2642 |
| H13 |
-2.1817 |
-0.2335 |
0.2642 |
|
-2.1817 |
0.2335 |
-0.2642 |
| H14 |
-1.2931 |
-1.7727 |
0.2642 |
|
-1.2931 |
1.7727 |
-0.2642 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1021 |
1.5460 |
1.5460 |
1.5460 |
2.1901 |
2.1901 |
2.1901 |
2.1972 |
2.1972 |
2.1972 |
2.1972 |
2.1972 |
2.1972 |
| H2 |
1.1021 |
| 2.1573 |
2.1573 |
2.1573 |
3.0793 |
3.0793 |
3.0793 |
2.5089 |
2.5089 |
2.5089 |
2.5089 |
2.5089 |
2.5089 |
| C3 |
1.5460 |
2.1573 |
| 2.5476 |
2.5476 |
1.0997 |
2.8154 |
2.8154 |
1.0986 |
1.0986 |
3.5105 |
2.7920 |
2.7920 |
3.5105 |
| C4 |
1.5460 |
2.1573 |
2.5476 |
| 2.5476 |
2.8154 |
1.0997 |
2.8154 |
2.7920 |
3.5105 |
1.0986 |
1.0986 |
3.5105 |
2.7920 |
| C5 |
1.5460 |
2.1573 |
2.5476 |
2.5476 |
| 2.8154 |
2.8154 |
1.0997 |
3.5105 |
2.7920 |
2.7920 |
3.5105 |
1.0986 |
1.0986 |
| H6 |
2.1901 |
3.0793 |
1.0997 |
2.8154 |
2.8154 |
| 2.6366 |
2.6366 |
1.7764 |
1.7764 |
3.8289 |
3.1582 |
3.1582 |
3.8289 |
| H7 |
2.1901 |
3.0793 |
2.8154 |
1.0997 |
2.8154 |
2.6366 |
| 2.6366 |
3.1582 |
3.8289 |
1.7764 |
1.7764 |
3.8289 |
3.1582 |
| H8 |
2.1901 |
3.0793 |
2.8154 |
2.8154 |
1.0997 |
2.6366 |
2.6366 |
| 3.8289 |
3.1582 |
3.1582 |
3.8289 |
1.7764 |
1.7764 |
| H9 |
2.1972 |
2.5089 |
1.0986 |
2.7920 |
3.5105 |
1.7764 |
3.1582 |
3.8289 |
| 1.7774 |
3.8005 |
2.5861 |
3.8005 |
4.3635 |
| H10 |
2.1972 |
2.5089 |
1.0986 |
3.5105 |
2.7920 |
1.7764 |
3.8289 |
3.1582 |
1.7774 |
| 4.3635 |
3.8005 |
2.5861 |
3.8005 |
| H11 |
2.1972 |
2.5089 |
3.5105 |
1.0986 |
2.7920 |
3.8289 |
1.7764 |
3.1582 |
3.8005 |
4.3635 |
| 1.7774 |
3.8005 |
2.5861 |
| H12 |
2.1972 |
2.5089 |
2.7920 |
1.0986 |
3.5105 |
3.1582 |
1.7764 |
3.8289 |
2.5861 |
3.8005 |
1.7774 |
| 4.3635 |
3.8005 |
| H13 |
2.1972 |
2.5089 |
2.7920 |
3.5105 |
1.0986 |
3.1582 |
3.8289 |
1.7764 |
3.8005 |
2.5861 |
3.8005 |
4.3635 |
| 1.7774 |
| H14 |
2.1972 |
2.5089 |
3.5105 |
2.7920 |
1.0986 |
3.8289 |
3.1582 |
1.7764 |
4.3635 |
3.8005 |
2.5861 |
3.8005 |
1.7774 |
|
Maximum atom distance is 4.3635Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.965 |
|
C3 |
C1 |
C5 |
110.965 |
|
C4 |
C1 |
C5 |
110.965 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.610 |
|
C1 |
C3 |
H9 |
111.238 |
|
C1 |
C3 |
H10 |
111.238 |
|
C1 |
C4 |
H7 |
110.610 |
|
C1 |
C4 |
H11 |
111.238 |
|
C1 |
C4 |
H12 |
111.238 |
|
C1 |
C5 |
H8 |
110.610 |
|
C1 |
C5 |
H13 |
111.238 |
|
C1 |
C5 |
H14 |
111.238 |
|
H2 |
C1 |
C3 |
107.933 |
|
H2 |
C1 |
C4 |
107.933 |
|
H2 |
C1 |
C5 |
107.933 |
|
H6 |
C3 |
H9 |
107.815 |
|
H6 |
C3 |
H10 |
107.815 |
|
H7 |
C4 |
H11 |
107.815 |
|
H7 |
C4 |
H12 |
107.815 |
|
H8 |
C5 |
H13 |
107.815 |
|
H8 |
C5 |
H14 |
107.815 |
|
H9 |
C3 |
H10 |
107.976 |
|
H11 |
C4 |
H12 |
107.976 |
|
H13 |
C5 |
H14 |
107.976 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.