|
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
B1B95/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3953 |
|
-0.0000 |
0.0000 |
-0.3953 |
| H2 |
0.0000 |
0.0000 |
1.4926 |
|
-0.0000 |
0.0000 |
-1.4926 |
| C3 |
0.0000 |
1.4535 |
-0.0996 |
|
-0.0000 |
-1.4535 |
0.0996 |
| C4 |
1.2588 |
-0.7267 |
-0.0996 |
|
1.2588 |
0.7267 |
0.0996 |
| C5 |
-1.2588 |
-0.7267 |
-0.0996 |
|
-1.2588 |
0.7267 |
0.0996 |
| H6 |
0.0000 |
1.4707 |
-1.1955 |
|
0.0000 |
-1.4707 |
1.1955 |
| H7 |
1.2736 |
-0.7353 |
-1.1955 |
|
1.2736 |
0.7353 |
1.1955 |
| H8 |
-1.2736 |
-0.7353 |
-1.1955 |
|
-1.2736 |
0.7353 |
1.1955 |
| H9 |
0.8884 |
1.9876 |
0.2525 |
|
0.8884 |
-1.9876 |
-0.2525 |
| H10 |
-0.8884 |
1.9876 |
0.2525 |
|
-0.8884 |
-1.9876 |
-0.2525 |
| H11 |
1.2771 |
-1.7632 |
0.2525 |
|
1.2771 |
1.7632 |
-0.2525 |
| H12 |
2.1655 |
-0.2244 |
0.2525 |
|
2.1655 |
0.2244 |
-0.2525 |
| H13 |
-2.1655 |
-0.2244 |
0.2525 |
|
-2.1655 |
0.2244 |
-0.2525 |
| H14 |
-1.2771 |
-1.7632 |
0.2525 |
|
-1.2771 |
1.7632 |
-0.2525 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0973 |
1.5355 |
1.5355 |
1.5355 |
2.1665 |
2.1665 |
2.1665 |
2.1818 |
2.1818 |
2.1818 |
2.1818 |
2.1818 |
2.1818 |
| H2 |
1.0973 |
| 2.1559 |
2.1559 |
2.1559 |
3.0641 |
3.0641 |
3.0641 |
2.5055 |
2.5055 |
2.5055 |
2.5055 |
2.5055 |
2.5055 |
| C3 |
1.5355 |
2.1559 |
| 2.5175 |
2.5175 |
1.0960 |
2.7594 |
2.7594 |
1.0948 |
1.0948 |
3.4788 |
2.7620 |
2.7620 |
3.4788 |
| C4 |
1.5355 |
2.1559 |
2.5175 |
| 2.5175 |
2.7594 |
1.0960 |
2.7594 |
2.7620 |
3.4788 |
1.0948 |
1.0948 |
3.4788 |
2.7620 |
| C5 |
1.5355 |
2.1559 |
2.5175 |
2.5175 |
| 2.7594 |
2.7594 |
1.0960 |
3.4788 |
2.7620 |
2.7620 |
3.4788 |
1.0948 |
1.0948 |
| H6 |
2.1665 |
3.0641 |
1.0960 |
2.7594 |
2.7594 |
| 2.5473 |
2.5473 |
1.7757 |
1.7757 |
3.7663 |
3.1079 |
3.1079 |
3.7663 |
| H7 |
2.1665 |
3.0641 |
2.7594 |
1.0960 |
2.7594 |
2.5473 |
| 2.5473 |
3.1079 |
3.7663 |
1.7757 |
1.7757 |
3.7663 |
3.1079 |
| H8 |
2.1665 |
3.0641 |
2.7594 |
2.7594 |
1.0960 |
2.5473 |
2.5473 |
| 3.7663 |
3.1079 |
3.1079 |
3.7663 |
1.7757 |
1.7757 |
| H9 |
2.1818 |
2.5055 |
1.0948 |
2.7620 |
3.4788 |
1.7757 |
3.1079 |
3.7663 |
| 1.7769 |
3.7708 |
2.5541 |
3.7708 |
4.3310 |
| H10 |
2.1818 |
2.5055 |
1.0948 |
3.4788 |
2.7620 |
1.7757 |
3.7663 |
3.1079 |
1.7769 |
| 4.3310 |
3.7708 |
2.5541 |
3.7708 |
| H11 |
2.1818 |
2.5055 |
3.4788 |
1.0948 |
2.7620 |
3.7663 |
1.7757 |
3.1079 |
3.7708 |
4.3310 |
| 1.7769 |
3.7708 |
2.5541 |
| H12 |
2.1818 |
2.5055 |
2.7620 |
1.0948 |
3.4788 |
3.1079 |
1.7757 |
3.7663 |
2.5541 |
3.7708 |
1.7769 |
| 4.3310 |
3.7708 |
| H13 |
2.1818 |
2.5055 |
2.7620 |
3.4788 |
1.0948 |
3.1079 |
3.7663 |
1.7757 |
3.7708 |
2.5541 |
3.7708 |
4.3310 |
| 1.7769 |
| H14 |
2.1818 |
2.5055 |
3.4788 |
2.7620 |
1.0948 |
3.7663 |
3.1079 |
1.7757 |
4.3310 |
3.7708 |
2.5541 |
3.7708 |
1.7769 |
|
Maximum atom distance is 4.3310Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.129 |
|
C3 |
C1 |
C5 |
110.129 |
|
C4 |
C1 |
C5 |
110.129 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
109.703 |
|
C1 |
C3 |
H9 |
110.986 |
|
C1 |
C3 |
H10 |
110.986 |
|
C1 |
C4 |
H7 |
109.702 |
|
C1 |
C4 |
H11 |
110.986 |
|
C1 |
C4 |
H12 |
110.986 |
|
C1 |
C5 |
H8 |
109.702 |
|
C1 |
C5 |
H13 |
110.986 |
|
C1 |
C5 |
H14 |
110.986 |
|
H2 |
C1 |
C3 |
108.805 |
|
H2 |
C1 |
C4 |
108.805 |
|
H2 |
C1 |
C5 |
108.805 |
|
H6 |
C3 |
H9 |
108.295 |
|
H6 |
C3 |
H10 |
108.295 |
|
H7 |
C4 |
H11 |
108.295 |
|
H7 |
C4 |
H12 |
108.295 |
|
H8 |
C5 |
H13 |
108.295 |
|
H8 |
C5 |
H14 |
108.295 |
|
H9 |
C3 |
H10 |
108.492 |
|
H11 |
C4 |
H12 |
108.492 |
|
H13 |
C5 |
H14 |
108.492 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.