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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 CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
B1B95/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4297 |
0.6358 |
0.0000 |
|
0.5625 |
-0.5220 |
0.0000 |
| C2 |
0.4297 |
-0.6358 |
0.0000 |
|
-0.5625 |
0.5220 |
0.0000 |
| C3 |
0.4297 |
1.9067 |
0.0000 |
|
1.9500 |
0.1328 |
0.0000 |
| C4 |
-0.4297 |
-1.9067 |
0.0000 |
|
-1.9500 |
-0.1328 |
0.0000 |
| H5 |
-1.0806 |
0.6272 |
0.8817 |
|
0.4544 |
-1.1638 |
0.8817 |
| H6 |
-1.0806 |
0.6272 |
-0.8817 |
|
0.4544 |
-1.1638 |
-0.8817 |
| H7 |
1.0806 |
-0.6272 |
0.8817 |
|
-0.4544 |
1.1638 |
0.8817 |
| H8 |
1.0806 |
-0.6272 |
-0.8817 |
|
-0.4544 |
1.1638 |
-0.8817 |
| H9 |
-0.1902 |
2.8069 |
0.0000 |
|
2.7447 |
-0.6176 |
0.0000 |
| H10 |
1.0718 |
1.9326 |
0.8853 |
|
2.0739 |
0.7633 |
0.8853 |
| H11 |
1.0718 |
1.9326 |
-0.8853 |
|
2.0739 |
0.7633 |
-0.8853 |
| H12 |
0.1902 |
-2.8069 |
0.0000 |
|
-2.7447 |
0.6176 |
0.0000 |
| H13 |
-1.0718 |
-1.9326 |
0.8853 |
|
-2.0739 |
-0.7633 |
0.8853 |
| H14 |
-1.0718 |
-1.9326 |
-0.8853 |
|
-2.0739 |
-0.7633 |
-0.8853 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5348 |
1.5342 |
2.5425 |
1.0960 |
1.0960 |
2.1572 |
2.1572 |
2.1843 |
2.1726 |
2.1726 |
3.4981 |
2.7916 |
2.7916 |
| C2 |
1.5348 |
| 2.5425 |
1.5342 |
2.1572 |
2.1572 |
1.0960 |
1.0960 |
3.4981 |
2.7916 |
2.7916 |
2.1843 |
2.1726 |
2.1726 |
| C3 |
1.5342 |
2.5425 |
| 3.9090 |
2.1669 |
2.1669 |
2.7607 |
2.7607 |
1.0930 |
1.0940 |
1.0940 |
4.7197 |
4.2164 |
4.2164 |
| C4 |
2.5425 |
1.5342 |
3.9090 |
| 2.7607 |
2.7607 |
2.1669 |
2.1669 |
4.7197 |
4.2164 |
4.2164 |
1.0930 |
1.0940 |
1.0940 |
| H5 |
1.0960 |
2.1572 |
2.1669 |
2.7607 |
| 1.7634 |
2.4988 |
3.0584 |
2.5143 |
2.5173 |
3.0756 |
3.7663 |
2.5598 |
3.1105 |
| H6 |
1.0960 |
2.1572 |
2.1669 |
2.7607 |
1.7634 |
| 3.0584 |
2.4988 |
2.5143 |
3.0756 |
2.5173 |
3.7663 |
3.1105 |
2.5598 |
| H7 |
2.1572 |
1.0960 |
2.7607 |
2.1669 |
2.4988 |
3.0584 |
| 1.7634 |
3.7663 |
2.5598 |
3.1105 |
2.5143 |
2.5173 |
3.0756 |
| H8 |
2.1572 |
1.0960 |
2.7607 |
2.1669 |
3.0584 |
2.4988 |
1.7634 |
| 3.7663 |
3.1105 |
2.5598 |
2.5143 |
3.0756 |
2.5173 |
| H9 |
2.1843 |
3.4981 |
1.0930 |
4.7197 |
2.5143 |
2.5143 |
3.7663 |
3.7663 |
| 1.7723 |
1.7723 |
5.6267 |
4.9014 |
4.9014 |
| H10 |
2.1726 |
2.7916 |
1.0940 |
4.2164 |
2.5173 |
3.0756 |
2.5598 |
3.1105 |
1.7723 |
| 1.7707 |
4.9014 |
4.4198 |
4.7613 |
| H11 |
2.1726 |
2.7916 |
1.0940 |
4.2164 |
3.0756 |
2.5173 |
3.1105 |
2.5598 |
1.7723 |
1.7707 |
| 4.9014 |
4.7613 |
4.4198 |
| H12 |
3.4981 |
2.1843 |
4.7197 |
1.0930 |
3.7663 |
3.7663 |
2.5143 |
2.5143 |
5.6267 |
4.9014 |
4.9014 |
| 1.7723 |
1.7723 |
| H13 |
2.7916 |
2.1726 |
4.2164 |
1.0940 |
2.5598 |
3.1105 |
2.5173 |
3.0756 |
4.9014 |
4.4198 |
4.7613 |
1.7723 |
| 1.7707 |
| H14 |
2.7916 |
2.1726 |
4.2164 |
1.0940 |
3.1105 |
2.5598 |
3.0756 |
2.5173 |
4.9014 |
4.7613 |
4.4198 |
1.7723 |
1.7707 |
|
Maximum atom distance is 5.6267Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
111.879 |
|
C2 |
C1 |
C3 |
111.879 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.027 |
|
C1 |
C2 |
H8 |
109.027 |
|
C1 |
C3 |
H9 |
111.381 |
|
C1 |
C3 |
H11 |
110.391 |
|
C1 |
C3 |
H12 |
31.159 |
|
C2 |
C1 |
H5 |
109.027 |
|
C2 |
C1 |
H6 |
109.027 |
|
C2 |
C4 |
H10 |
17.492 |
|
C2 |
C4 |
H13 |
110.391 |
|
C2 |
C4 |
H14 |
110.391 |
|
C3 |
C1 |
H5 |
109.828 |
|
C3 |
C1 |
H6 |
109.828 |
|
C4 |
C2 |
H7 |
109.828 |
|
C4 |
C2 |
H8 |
109.828 |
|
H5 |
C1 |
H6 |
107.129 |
|
H7 |
C2 |
H8 |
107.129 |
|
H9 |
C3 |
H11 |
108.262 |
|
H9 |
C3 |
H12 |
142.541 |
|
H10 |
C4 |
H13 |
93.478 |
|
H10 |
C4 |
H14 |
113.611 |
|
H11 |
C3 |
H12 |
93.064 |
|
H13 |
C4 |
H14 |
108.051 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.