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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
B2PLYP/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4210 |
0.6366 |
0.0000 |
|
0.6923 |
-0.3215 |
0.0000 |
| C2 |
0.4210 |
-0.6366 |
0.0000 |
|
-0.6923 |
0.3215 |
0.0000 |
| C3 |
0.4210 |
1.9090 |
0.0000 |
|
1.8249 |
0.7008 |
0.0000 |
| C4 |
-0.4210 |
-1.9090 |
0.0000 |
|
-1.8249 |
-0.7008 |
0.0000 |
| H5 |
-1.0772 |
0.6315 |
0.8738 |
|
0.7850 |
-0.9711 |
0.8738 |
| H6 |
-1.0772 |
0.6315 |
-0.8738 |
|
0.7850 |
-0.9711 |
-0.8738 |
| H7 |
1.0772 |
-0.6315 |
0.8738 |
|
-0.7850 |
0.9711 |
0.8738 |
| H8 |
1.0772 |
-0.6315 |
-0.8738 |
|
-0.7850 |
0.9711 |
-0.8738 |
| H9 |
-0.2026 |
2.8022 |
0.0000 |
|
2.8011 |
0.2172 |
0.0000 |
| H10 |
1.0637 |
1.9517 |
0.8799 |
|
1.7714 |
1.3427 |
0.8799 |
| H11 |
1.0637 |
1.9517 |
-0.8799 |
|
1.7714 |
1.3427 |
-0.8799 |
| H12 |
0.2026 |
-2.8022 |
0.0000 |
|
-2.8011 |
-0.2172 |
0.0000 |
| H13 |
-1.0637 |
-1.9517 |
0.8799 |
|
-1.7714 |
-1.3427 |
0.8799 |
| H14 |
-1.0637 |
-1.9517 |
-0.8799 |
|
-1.7714 |
-1.3427 |
-0.8799 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5266 |
1.5257 |
2.5456 |
1.0928 |
1.0928 |
2.1486 |
2.1486 |
2.1765 |
2.1698 |
2.1698 |
3.4949 |
2.8084 |
2.8084 |
| C2 |
1.5266 |
| 2.5456 |
1.5257 |
2.1486 |
2.1486 |
1.0928 |
1.0928 |
3.4949 |
2.8084 |
2.8084 |
2.1765 |
2.1698 |
2.1698 |
| C3 |
1.5257 |
2.5456 |
| 3.9097 |
2.1541 |
2.1541 |
2.7655 |
2.7655 |
1.0894 |
1.0904 |
1.0904 |
4.7162 |
4.2289 |
4.2289 |
| C4 |
2.5456 |
1.5257 |
3.9097 |
| 2.7655 |
2.7655 |
2.1541 |
2.1541 |
4.7162 |
4.2289 |
4.2289 |
1.0894 |
1.0904 |
1.0904 |
| H5 |
1.0928 |
2.1486 |
2.1541 |
2.7655 |
| 1.7477 |
2.4974 |
3.0482 |
2.4981 |
2.5153 |
3.0663 |
3.7672 |
2.5833 |
3.1223 |
| H6 |
1.0928 |
2.1486 |
2.1541 |
2.7655 |
1.7477 |
| 3.0482 |
2.4974 |
2.4981 |
3.0663 |
2.5153 |
3.7672 |
3.1223 |
2.5833 |
| H7 |
2.1486 |
1.0928 |
2.7655 |
2.1541 |
2.4974 |
3.0482 |
| 1.7477 |
3.7672 |
2.5833 |
3.1223 |
2.4981 |
2.5153 |
3.0663 |
| H8 |
2.1486 |
1.0928 |
2.7655 |
2.1541 |
3.0482 |
2.4974 |
1.7477 |
| 3.7672 |
3.1223 |
2.5833 |
2.4981 |
3.0663 |
2.5153 |
| H9 |
2.1765 |
3.4949 |
1.0894 |
4.7162 |
2.4981 |
2.4981 |
3.7672 |
3.7672 |
| 1.7610 |
1.7610 |
5.6190 |
4.9108 |
4.9108 |
| H10 |
2.1698 |
2.8084 |
1.0904 |
4.2289 |
2.5153 |
3.0663 |
2.5833 |
3.1223 |
1.7610 |
| 1.7597 |
4.9108 |
4.4456 |
4.7812 |
| H11 |
2.1698 |
2.8084 |
1.0904 |
4.2289 |
3.0663 |
2.5153 |
3.1223 |
2.5833 |
1.7610 |
1.7597 |
| 4.9108 |
4.7812 |
4.4456 |
| H12 |
3.4949 |
2.1765 |
4.7162 |
1.0894 |
3.7672 |
3.7672 |
2.4981 |
2.4981 |
5.6190 |
4.9108 |
4.9108 |
| 1.7610 |
1.7610 |
| H13 |
2.8084 |
2.1698 |
4.2289 |
1.0904 |
2.5833 |
3.1223 |
2.5153 |
3.0663 |
4.9108 |
4.4456 |
4.7812 |
1.7610 |
| 1.7597 |
| H14 |
2.8084 |
2.1698 |
4.2289 |
1.0904 |
3.1223 |
2.5833 |
3.0663 |
2.5153 |
4.9108 |
4.7812 |
4.4456 |
1.7610 |
1.7597 |
|
Maximum atom distance is 5.6190Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.022 |
|
C2 |
C1 |
C3 |
113.022 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.106 |
|
C1 |
C2 |
H8 |
109.106 |
|
C1 |
C3 |
H9 |
111.579 |
|
C1 |
C3 |
H11 |
110.977 |
|
C1 |
C3 |
H12 |
30.844 |
|
C2 |
C1 |
H5 |
109.106 |
|
C2 |
C1 |
H6 |
109.106 |
|
C2 |
C4 |
H10 |
17.241 |
|
C2 |
C4 |
H13 |
110.977 |
|
C2 |
C4 |
H14 |
110.977 |
|
C3 |
C1 |
H5 |
109.593 |
|
C3 |
C1 |
H6 |
109.593 |
|
C4 |
C2 |
H7 |
109.593 |
|
C4 |
C2 |
H8 |
109.593 |
|
H5 |
C1 |
H6 |
106.190 |
|
H7 |
C2 |
H8 |
106.190 |
|
H9 |
C3 |
H11 |
107.772 |
|
H9 |
C3 |
H12 |
142.423 |
|
H10 |
C4 |
H13 |
94.293 |
|
H10 |
C4 |
H14 |
114.244 |
|
H11 |
C3 |
H12 |
93.812 |
|
H13 |
C4 |
H14 |
107.591 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.