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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
CID/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4314 |
0.6416 |
0.0000 |
|
0.6988 |
-0.3307 |
0.0000 |
| C2 |
0.4314 |
-0.6416 |
0.0000 |
|
-0.6988 |
0.3307 |
0.0000 |
| C3 |
0.4314 |
1.9258 |
0.0000 |
|
1.8398 |
0.7141 |
0.0000 |
| C4 |
-0.4314 |
-1.9258 |
0.0000 |
|
-1.8398 |
-0.7141 |
0.0000 |
| H5 |
-1.0807 |
0.6346 |
0.8816 |
|
0.7888 |
-0.9739 |
0.8816 |
| H6 |
-1.0807 |
0.6346 |
-0.8816 |
|
0.7888 |
-0.9739 |
-0.8816 |
| H7 |
1.0807 |
-0.6346 |
0.8816 |
|
-0.7888 |
0.9739 |
0.8816 |
| H8 |
1.0807 |
-0.6346 |
-0.8816 |
|
-0.7888 |
0.9739 |
-0.8816 |
| H9 |
-0.1955 |
2.8211 |
0.0000 |
|
2.8187 |
0.2279 |
0.0000 |
| H10 |
1.0717 |
1.9536 |
0.8859 |
|
1.7717 |
1.3514 |
0.8859 |
| H11 |
1.0717 |
1.9536 |
-0.8859 |
|
1.7717 |
1.3514 |
-0.8859 |
| H12 |
0.1955 |
-2.8211 |
0.0000 |
|
-2.8187 |
-0.2279 |
0.0000 |
| H13 |
-1.0717 |
-1.9536 |
0.8859 |
|
-1.7717 |
-1.3514 |
0.8859 |
| H14 |
-1.0717 |
-1.9536 |
-0.8859 |
|
-1.7717 |
-1.3514 |
-0.8859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5463 |
1.5471 |
2.5674 |
1.0950 |
1.0950 |
2.1662 |
2.1662 |
2.1922 |
2.1830 |
2.1830 |
3.5190 |
2.8161 |
2.8161 |
| C2 |
1.5463 |
| 2.5674 |
1.5471 |
2.1662 |
2.1662 |
1.0950 |
1.0950 |
3.5190 |
2.8161 |
2.8161 |
2.1922 |
2.1830 |
2.1830 |
| C3 |
1.5471 |
2.5674 |
| 3.9470 |
2.1751 |
2.1751 |
2.7847 |
2.7847 |
1.0929 |
1.0935 |
1.0935 |
4.7528 |
4.2537 |
4.2537 |
| C4 |
2.5674 |
1.5471 |
3.9470 |
| 2.7847 |
2.7847 |
2.1751 |
2.1751 |
4.7528 |
4.2537 |
4.2537 |
1.0929 |
1.0935 |
1.0935 |
| H5 |
1.0950 |
2.1662 |
2.1751 |
2.7847 |
| 1.7632 |
2.5065 |
3.0646 |
2.5183 |
2.5245 |
3.0817 |
3.7878 |
2.5882 |
3.1342 |
| H6 |
1.0950 |
2.1662 |
2.1751 |
2.7847 |
1.7632 |
| 3.0646 |
2.5065 |
2.5183 |
3.0817 |
2.5245 |
3.7878 |
3.1342 |
2.5882 |
| H7 |
2.1662 |
1.0950 |
2.7847 |
2.1751 |
2.5065 |
3.0646 |
| 1.7632 |
3.7878 |
2.5882 |
3.1342 |
2.5183 |
2.5245 |
3.0817 |
| H8 |
2.1662 |
1.0950 |
2.7847 |
2.1751 |
3.0646 |
2.5065 |
1.7632 |
| 3.7878 |
3.1342 |
2.5882 |
2.5183 |
3.0817 |
2.5245 |
| H9 |
2.1922 |
3.5190 |
1.0929 |
4.7528 |
2.5183 |
2.5183 |
3.7878 |
3.7878 |
| 1.7729 |
1.7729 |
5.6558 |
4.9346 |
4.9346 |
| H10 |
2.1830 |
2.8161 |
1.0935 |
4.2537 |
2.5245 |
3.0817 |
2.5882 |
3.1342 |
1.7729 |
| 1.7719 |
4.9346 |
4.4565 |
4.7958 |
| H11 |
2.1830 |
2.8161 |
1.0935 |
4.2537 |
3.0817 |
2.5245 |
3.1342 |
2.5882 |
1.7729 |
1.7719 |
| 4.9346 |
4.7958 |
4.4565 |
| H12 |
3.5190 |
2.1922 |
4.7528 |
1.0929 |
3.7878 |
3.7878 |
2.5183 |
2.5183 |
5.6558 |
4.9346 |
4.9346 |
| 1.7729 |
1.7729 |
| H13 |
2.8161 |
2.1830 |
4.2537 |
1.0935 |
2.5882 |
3.1342 |
2.5245 |
3.0817 |
4.9346 |
4.4565 |
4.7958 |
1.7729 |
| 1.7719 |
| H14 |
2.8161 |
2.1830 |
4.2537 |
1.0935 |
3.1342 |
2.5882 |
3.0817 |
2.5245 |
4.9346 |
4.7958 |
4.4565 |
1.7729 |
1.7719 |
|
Maximum atom distance is 5.6558Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.193 |
|
C2 |
C1 |
C3 |
112.193 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.998 |
|
C1 |
C2 |
H8 |
108.998 |
|
C1 |
C3 |
H9 |
111.109 |
|
C1 |
C3 |
H11 |
110.346 |
|
C1 |
C3 |
H12 |
31.049 |
|
C2 |
C1 |
H5 |
108.998 |
|
C2 |
C1 |
H6 |
108.998 |
|
C2 |
C4 |
H10 |
17.430 |
|
C2 |
C4 |
H13 |
110.346 |
|
C2 |
C4 |
H14 |
110.346 |
|
C3 |
C1 |
H5 |
109.638 |
|
C3 |
C1 |
H6 |
109.638 |
|
C4 |
C2 |
H7 |
109.638 |
|
C4 |
C2 |
H8 |
109.638 |
|
H5 |
C1 |
H6 |
107.247 |
|
H7 |
C2 |
H8 |
107.247 |
|
H9 |
C3 |
H11 |
108.362 |
|
H9 |
C3 |
H12 |
142.158 |
|
H10 |
C4 |
H13 |
93.519 |
|
H10 |
C4 |
H14 |
113.508 |
|
H11 |
C3 |
H12 |
93.123 |
|
H13 |
C4 |
H14 |
108.231 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.