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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CH(CH3)CH3 (Isobutane)
1A1 C3V
1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N
M06-2X/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 |
0.3802 |
|
-0.0000 |
-0.0000 |
0.3802 |
| H2 |
0.0000 |
0.0000 |
1.4791 |
|
-0.0000 |
-0.0000 |
1.4791 |
| C3 |
0.0000 |
1.4522 |
-0.0965 |
|
0.0000 |
1.4522 |
-0.0965 |
| C4 |
1.2576 |
-0.7261 |
-0.0965 |
|
1.2576 |
-0.7261 |
-0.0965 |
| C5 |
-1.2576 |
-0.7261 |
-0.0965 |
|
-1.2576 |
-0.7261 |
-0.0965 |
| H6 |
0.0000 |
1.4943 |
-1.1925 |
|
0.0000 |
1.4943 |
-1.1925 |
| H7 |
1.2941 |
-0.7471 |
-1.1925 |
|
1.2941 |
-0.7471 |
-1.1925 |
| H8 |
-1.2941 |
-0.7471 |
-1.1925 |
|
-1.2941 |
-0.7471 |
-1.1925 |
| H9 |
0.8862 |
1.9880 |
0.2590 |
|
0.8862 |
1.9880 |
0.2590 |
| H10 |
-0.8862 |
1.9880 |
0.2590 |
|
-0.8862 |
1.9880 |
0.2590 |
| H11 |
1.2785 |
-1.7615 |
0.2590 |
|
1.2785 |
-1.7615 |
0.2590 |
| H12 |
2.1648 |
-0.2265 |
0.2590 |
|
2.1648 |
-0.2265 |
0.2590 |
| H13 |
-2.1648 |
-0.2265 |
0.2590 |
|
-2.1648 |
-0.2265 |
0.2590 |
| H14 |
-1.2785 |
-1.7615 |
0.2590 |
|
-1.2785 |
-1.7615 |
0.2590 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0989 |
1.5284 |
1.5284 |
1.5284 |
2.1694 |
2.1694 |
2.1694 |
2.1800 |
2.1800 |
2.1800 |
2.1800 |
2.1800 |
2.1800 |
| H2 |
1.0989 |
| 2.1428 |
2.1428 |
2.1428 |
3.0611 |
3.0611 |
3.0611 |
2.4952 |
2.4952 |
2.4952 |
2.4952 |
2.4952 |
2.4952 |
| C3 |
1.5284 |
2.1428 |
| 2.5152 |
2.5152 |
1.0968 |
2.7772 |
2.7772 |
1.0949 |
1.0949 |
3.4769 |
2.7623 |
2.7623 |
3.4769 |
| C4 |
1.5284 |
2.1428 |
2.5152 |
| 2.5152 |
2.7772 |
1.0968 |
2.7772 |
2.7623 |
3.4769 |
1.0949 |
1.0949 |
3.4769 |
2.7623 |
| C5 |
1.5284 |
2.1428 |
2.5152 |
2.5152 |
| 2.7772 |
2.7772 |
1.0968 |
3.4769 |
2.7623 |
2.7623 |
3.4769 |
1.0949 |
1.0949 |
| H6 |
2.1694 |
3.0611 |
1.0968 |
2.7772 |
2.7772 |
| 2.5882 |
2.5882 |
1.7709 |
1.7709 |
3.7870 |
3.1232 |
3.1232 |
3.7870 |
| H7 |
2.1694 |
3.0611 |
2.7772 |
1.0968 |
2.7772 |
2.5882 |
| 2.5882 |
3.1232 |
3.7870 |
1.7709 |
1.7709 |
3.7870 |
3.1232 |
| H8 |
2.1694 |
3.0611 |
2.7772 |
2.7772 |
1.0968 |
2.5882 |
2.5882 |
| 3.7870 |
3.1232 |
3.1232 |
3.7870 |
1.7709 |
1.7709 |
| H9 |
2.1800 |
2.4952 |
1.0949 |
2.7623 |
3.4769 |
1.7709 |
3.1232 |
3.7870 |
| 1.7725 |
3.7700 |
2.5571 |
3.7700 |
4.3295 |
| H10 |
2.1800 |
2.4952 |
1.0949 |
3.4769 |
2.7623 |
1.7709 |
3.7870 |
3.1232 |
1.7725 |
| 4.3295 |
3.7700 |
2.5571 |
3.7700 |
| H11 |
2.1800 |
2.4952 |
3.4769 |
1.0949 |
2.7623 |
3.7870 |
1.7709 |
3.1232 |
3.7700 |
4.3295 |
| 1.7725 |
3.7700 |
2.5571 |
| H12 |
2.1800 |
2.4952 |
2.7623 |
1.0949 |
3.4769 |
3.1232 |
1.7709 |
3.7870 |
2.5571 |
3.7700 |
1.7725 |
| 4.3295 |
3.7700 |
| H13 |
2.1800 |
2.4952 |
2.7623 |
3.4769 |
1.0949 |
3.1232 |
3.7870 |
1.7709 |
3.7700 |
2.5571 |
3.7700 |
4.3295 |
| 1.7725 |
| H14 |
2.1800 |
2.4952 |
3.4769 |
2.7623 |
1.0949 |
3.7870 |
3.1232 |
1.7709 |
4.3295 |
3.7700 |
2.5571 |
3.7700 |
1.7725 |
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Maximum atom distance is 4.3295Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.736 |
|
C3 |
C1 |
C5 |
110.736 |
|
C4 |
C1 |
C5 |
110.736 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.374 |
|
C1 |
C3 |
H9 |
111.325 |
|
C1 |
C3 |
H10 |
111.325 |
|
C1 |
C4 |
H7 |
110.374 |
|
C1 |
C4 |
H11 |
111.325 |
|
C1 |
C4 |
H12 |
111.325 |
|
C1 |
C5 |
H8 |
110.374 |
|
C1 |
C5 |
H13 |
111.325 |
|
C1 |
C5 |
H14 |
111.325 |
|
H2 |
C1 |
C3 |
108.175 |
|
H2 |
C1 |
C4 |
108.175 |
|
H2 |
C1 |
C5 |
108.175 |
|
H6 |
C3 |
H9 |
107.799 |
|
H6 |
C3 |
H10 |
107.799 |
|
H7 |
C4 |
H11 |
107.799 |
|
H7 |
C4 |
H12 |
107.799 |
|
H8 |
C5 |
H13 |
107.799 |
|
H8 |
C5 |
H14 |
107.799 |
|
H9 |
C3 |
H10 |
108.071 |
|
H11 |
C4 |
H12 |
108.071 |
|
H13 |
C5 |
H14 |
108.071 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.