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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
B1B95/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3716 |
|
0.0000 |
0.0000 |
0.3716 |
| H2 |
0.0000 |
0.0000 |
1.4759 |
|
0.0000 |
0.0000 |
1.4759 |
| C3 |
0.0000 |
1.4510 |
-0.0949 |
|
1.4510 |
0.0000 |
-0.0949 |
| C4 |
1.2566 |
-0.7255 |
-0.0949 |
|
-0.7255 |
1.2566 |
-0.0949 |
| C5 |
-1.2566 |
-0.7255 |
-0.0949 |
|
-0.7255 |
-1.2566 |
-0.0949 |
| H6 |
0.0000 |
1.5076 |
-1.1952 |
|
1.5076 |
0.0000 |
-1.1952 |
| H7 |
1.3056 |
-0.7538 |
-1.1952 |
|
-0.7538 |
1.3056 |
-1.1952 |
| H8 |
-1.3056 |
-0.7538 |
-1.1952 |
|
-0.7538 |
-1.3056 |
-1.1952 |
| H9 |
0.8886 |
1.9897 |
0.2649 |
|
1.9897 |
0.8886 |
0.2649 |
| H10 |
-0.8886 |
1.9897 |
0.2649 |
|
1.9897 |
-0.8886 |
0.2649 |
| H11 |
1.2788 |
-1.7645 |
0.2649 |
|
-1.7645 |
1.2788 |
0.2649 |
| H12 |
2.1675 |
-0.2253 |
0.2649 |
|
-0.2253 |
2.1675 |
0.2649 |
| H13 |
-2.1675 |
-0.2253 |
0.2649 |
|
-0.2253 |
-2.1675 |
0.2649 |
| H14 |
-1.2788 |
-1.7645 |
0.2649 |
|
-1.7645 |
-1.2788 |
0.2649 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1043 |
1.5241 |
1.5241 |
1.5241 |
2.1743 |
2.1743 |
2.1743 |
2.1818 |
2.1818 |
2.1818 |
2.1818 |
2.1818 |
2.1818 |
| H2 |
1.1043 |
| 2.1384 |
2.1384 |
2.1384 |
3.0672 |
3.0672 |
3.0672 |
2.4930 |
2.4930 |
2.4930 |
2.4930 |
2.4930 |
2.4930 |
| C3 |
1.5241 |
2.1384 |
| 2.5131 |
2.5131 |
1.1017 |
2.7886 |
2.7886 |
1.0997 |
1.0997 |
3.4791 |
2.7636 |
2.7636 |
3.4791 |
| C4 |
1.5241 |
2.1384 |
2.5131 |
| 2.5131 |
2.7886 |
1.1017 |
2.7886 |
2.7636 |
3.4791 |
1.0997 |
1.0997 |
3.4791 |
2.7636 |
| C5 |
1.5241 |
2.1384 |
2.5131 |
2.5131 |
| 2.7886 |
2.7886 |
1.1017 |
3.4791 |
2.7636 |
2.7636 |
3.4791 |
1.0997 |
1.0997 |
| H6 |
2.1743 |
3.0672 |
1.1017 |
2.7886 |
2.7886 |
| 2.6112 |
2.6112 |
1.7760 |
1.7760 |
3.8044 |
3.1357 |
3.1357 |
3.8044 |
| H7 |
2.1743 |
3.0672 |
2.7886 |
1.1017 |
2.7886 |
2.6112 |
| 2.6112 |
3.1357 |
3.8044 |
1.7760 |
1.7760 |
3.8044 |
3.1357 |
| H8 |
2.1743 |
3.0672 |
2.7886 |
2.7886 |
1.1017 |
2.6112 |
2.6112 |
| 3.8044 |
3.1357 |
3.1357 |
3.8044 |
1.7760 |
1.7760 |
| H9 |
2.1818 |
2.4930 |
1.0997 |
2.7636 |
3.4791 |
1.7760 |
3.1357 |
3.8044 |
| 1.7773 |
3.7744 |
2.5577 |
3.7744 |
4.3350 |
| H10 |
2.1818 |
2.4930 |
1.0997 |
3.4791 |
2.7636 |
1.7760 |
3.8044 |
3.1357 |
1.7773 |
| 4.3350 |
3.7744 |
2.5577 |
3.7744 |
| H11 |
2.1818 |
2.4930 |
3.4791 |
1.0997 |
2.7636 |
3.8044 |
1.7760 |
3.1357 |
3.7744 |
4.3350 |
| 1.7773 |
3.7744 |
2.5577 |
| H12 |
2.1818 |
2.4930 |
2.7636 |
1.0997 |
3.4791 |
3.1357 |
1.7760 |
3.8044 |
2.5577 |
3.7744 |
1.7773 |
| 4.3350 |
3.7744 |
| H13 |
2.1818 |
2.4930 |
2.7636 |
3.4791 |
1.0997 |
3.1357 |
3.8044 |
1.7760 |
3.7744 |
2.5577 |
3.7744 |
4.3350 |
| 1.7773 |
| H14 |
2.1818 |
2.4930 |
3.4791 |
2.7636 |
1.0997 |
3.8044 |
3.1357 |
1.7760 |
4.3350 |
3.7744 |
2.5577 |
3.7744 |
1.7773 |
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Maximum atom distance is 4.3350Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
111.068 |
|
C3 |
C1 |
C5 |
111.068 |
|
C4 |
C1 |
C5 |
111.068 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.770 |
|
C1 |
C3 |
H9 |
111.486 |
|
C1 |
C3 |
H10 |
111.486 |
|
C1 |
C4 |
H7 |
110.769 |
|
C1 |
C4 |
H11 |
111.486 |
|
C1 |
C4 |
H12 |
111.486 |
|
C1 |
C5 |
H8 |
110.769 |
|
C1 |
C5 |
H13 |
111.486 |
|
C1 |
C5 |
H14 |
111.486 |
|
H2 |
C1 |
C3 |
107.823 |
|
H2 |
C1 |
C4 |
107.823 |
|
H2 |
C1 |
C5 |
107.823 |
|
H6 |
C3 |
H9 |
107.551 |
|
H6 |
C3 |
H10 |
107.551 |
|
H7 |
C4 |
H11 |
107.551 |
|
H7 |
C4 |
H12 |
107.551 |
|
H8 |
C5 |
H13 |
107.551 |
|
H8 |
C5 |
H14 |
107.551 |
|
H9 |
C3 |
H10 |
107.811 |
|
H11 |
C4 |
H12 |
107.811 |
|
H13 |
C5 |
H14 |
107.811 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.