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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
PBEPBE/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3745 |
|
0.0000 |
-0.0000 |
0.3745 |
| H2 |
0.0000 |
0.0000 |
1.4829 |
|
0.0000 |
-0.0000 |
1.4829 |
| C3 |
0.0000 |
1.4640 |
-0.0959 |
|
0.0000 |
1.4640 |
-0.0959 |
| C4 |
1.2678 |
-0.7320 |
-0.0959 |
|
1.2678 |
-0.7320 |
-0.0959 |
| C5 |
-1.2678 |
-0.7320 |
-0.0959 |
|
-1.2678 |
-0.7320 |
-0.0959 |
| H6 |
0.0000 |
1.5197 |
-1.1999 |
|
0.0000 |
1.5197 |
-1.1999 |
| H7 |
1.3161 |
-0.7598 |
-1.1999 |
|
1.3161 |
-0.7598 |
-1.1999 |
| H8 |
-1.3161 |
-0.7598 |
-1.1999 |
|
-1.3161 |
-0.7598 |
-1.1999 |
| H9 |
0.8921 |
2.0036 |
0.2661 |
|
0.8921 |
2.0036 |
0.2661 |
| H10 |
-0.8921 |
2.0036 |
0.2661 |
|
-0.8921 |
2.0036 |
0.2661 |
| H11 |
1.2891 |
-1.7744 |
0.2661 |
|
1.2891 |
-1.7744 |
0.2661 |
| H12 |
2.1812 |
-0.2292 |
0.2661 |
|
2.1812 |
-0.2292 |
0.2661 |
| H13 |
-2.1812 |
-0.2292 |
0.2661 |
|
-2.1812 |
-0.2292 |
0.2661 |
| H14 |
-1.2891 |
-1.7744 |
0.2661 |
|
-1.2891 |
-1.7744 |
0.2661 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1085 |
1.5377 |
1.5377 |
1.5377 |
2.1882 |
2.1882 |
2.1882 |
2.1959 |
2.1959 |
2.1959 |
2.1959 |
2.1959 |
2.1959 |
| H2 |
1.1085 |
| 2.1531 |
2.1531 |
2.1531 |
3.0833 |
3.0833 |
3.0833 |
2.5082 |
2.5082 |
2.5082 |
2.5082 |
2.5082 |
2.5082 |
| C3 |
1.5377 |
2.1531 |
| 2.5357 |
2.5357 |
1.1054 |
2.8100 |
2.8100 |
1.1037 |
1.1037 |
3.5043 |
2.7849 |
2.7849 |
3.5043 |
| C4 |
1.5377 |
2.1531 |
2.5357 |
| 2.5357 |
2.8100 |
1.1054 |
2.8100 |
2.7849 |
3.5043 |
1.1037 |
1.1037 |
3.5043 |
2.7849 |
| C5 |
1.5377 |
2.1531 |
2.5357 |
2.5357 |
| 2.8100 |
2.8100 |
1.1054 |
3.5043 |
2.7849 |
2.7849 |
3.5043 |
1.1037 |
1.1037 |
| H6 |
2.1882 |
3.0833 |
1.1054 |
2.8100 |
2.8100 |
| 2.6322 |
2.6322 |
1.7830 |
1.7830 |
3.8291 |
3.1568 |
3.1568 |
3.8291 |
| H7 |
2.1882 |
3.0833 |
2.8100 |
1.1054 |
2.8100 |
2.6322 |
| 2.6322 |
3.1568 |
3.8291 |
1.7830 |
1.7830 |
3.8291 |
3.1568 |
| H8 |
2.1882 |
3.0833 |
2.8100 |
2.8100 |
1.1054 |
2.6322 |
2.6322 |
| 3.8291 |
3.1568 |
3.1568 |
3.8291 |
1.7830 |
1.7830 |
| H9 |
2.1959 |
2.5082 |
1.1037 |
2.7849 |
3.5043 |
1.7830 |
3.1568 |
3.8291 |
| 1.7842 |
3.7988 |
2.5782 |
3.7988 |
4.3624 |
| H10 |
2.1959 |
2.5082 |
1.1037 |
3.5043 |
2.7849 |
1.7830 |
3.8291 |
3.1568 |
1.7842 |
| 4.3624 |
3.7988 |
2.5782 |
3.7988 |
| H11 |
2.1959 |
2.5082 |
3.5043 |
1.1037 |
2.7849 |
3.8291 |
1.7830 |
3.1568 |
3.7988 |
4.3624 |
| 1.7842 |
3.7988 |
2.5782 |
| H12 |
2.1959 |
2.5082 |
2.7849 |
1.1037 |
3.5043 |
3.1568 |
1.7830 |
3.8291 |
2.5782 |
3.7988 |
1.7842 |
| 4.3624 |
3.7988 |
| H13 |
2.1959 |
2.5082 |
2.7849 |
3.5043 |
1.1037 |
3.1568 |
3.8291 |
1.7830 |
3.7988 |
2.5782 |
3.7988 |
4.3624 |
| 1.7842 |
| H14 |
2.1959 |
2.5082 |
3.5043 |
2.7849 |
1.1037 |
3.8291 |
3.1568 |
1.7830 |
4.3624 |
3.7988 |
2.5782 |
3.7988 |
1.7842 |
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Maximum atom distance is 4.3624Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
111.078 |
|
C3 |
C1 |
C5 |
111.078 |
|
C4 |
C1 |
C5 |
111.078 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.703 |
|
C1 |
C3 |
H9 |
111.416 |
|
C1 |
C3 |
H10 |
111.416 |
|
C1 |
C4 |
H7 |
110.702 |
|
C1 |
C4 |
H11 |
111.416 |
|
C1 |
C4 |
H12 |
111.416 |
|
C1 |
C5 |
H8 |
110.702 |
|
C1 |
C5 |
H13 |
111.416 |
|
C1 |
C5 |
H14 |
111.416 |
|
H2 |
C1 |
C3 |
107.813 |
|
H2 |
C1 |
C4 |
107.813 |
|
H2 |
C1 |
C5 |
107.813 |
|
H6 |
C3 |
H9 |
107.635 |
|
H6 |
C3 |
H10 |
107.635 |
|
H7 |
C4 |
H11 |
107.635 |
|
H7 |
C4 |
H12 |
107.635 |
|
H8 |
C5 |
H13 |
107.635 |
|
H8 |
C5 |
H14 |
107.635 |
|
H9 |
C3 |
H10 |
107.862 |
|
H11 |
C4 |
H12 |
107.862 |
|
H13 |
C5 |
H14 |
107.862 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.