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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
MP2=FULL/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4263 |
0.6451 |
0.0000 |
|
0.5743 |
-0.5177 |
0.0000 |
| C2 |
0.4263 |
-0.6451 |
0.0000 |
|
-0.5743 |
0.5177 |
0.0000 |
| C3 |
0.4263 |
1.9336 |
0.0000 |
|
1.9755 |
0.1334 |
0.0000 |
| C4 |
-0.4263 |
-1.9336 |
0.0000 |
|
-1.9755 |
-0.1334 |
0.0000 |
| H5 |
-1.0862 |
0.6382 |
0.8835 |
|
0.4692 |
-1.1692 |
0.8835 |
| H6 |
-1.0862 |
0.6382 |
-0.8835 |
|
0.4692 |
-1.1692 |
-0.8835 |
| H7 |
1.0862 |
-0.6382 |
0.8835 |
|
-0.4692 |
1.1692 |
0.8835 |
| H8 |
1.0862 |
-0.6382 |
-0.8835 |
|
-0.4692 |
1.1692 |
-0.8835 |
| H9 |
-0.2070 |
2.8318 |
0.0000 |
|
2.7693 |
-0.6267 |
0.0000 |
| H10 |
1.0722 |
1.9725 |
0.8893 |
|
2.1102 |
0.7663 |
0.8893 |
| H11 |
1.0722 |
1.9725 |
-0.8893 |
|
2.1102 |
0.7663 |
-0.8893 |
| H12 |
0.2070 |
-2.8318 |
0.0000 |
|
-2.7693 |
0.6267 |
0.0000 |
| H13 |
-1.0722 |
-1.9725 |
0.8893 |
|
-2.1102 |
-0.7663 |
0.8893 |
| H14 |
-1.0722 |
-1.9725 |
-0.8893 |
|
-2.1102 |
-0.7663 |
-0.8893 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5465 |
1.5451 |
2.5787 |
1.1028 |
1.1028 |
2.1715 |
2.1715 |
2.1977 |
2.1906 |
2.1906 |
3.5341 |
2.8390 |
2.8390 |
| C2 |
1.5465 |
| 2.5787 |
1.5451 |
2.1715 |
2.1715 |
1.1028 |
1.1028 |
3.5341 |
2.8390 |
2.8390 |
2.1977 |
2.1906 |
2.1906 |
| C3 |
1.5451 |
2.5787 |
| 3.9601 |
2.1786 |
2.1786 |
2.7983 |
2.7983 |
1.0990 |
1.0998 |
1.0998 |
4.7704 |
4.2772 |
4.2772 |
| C4 |
2.5787 |
1.5451 |
3.9601 |
| 2.7983 |
2.7983 |
2.1786 |
2.1786 |
4.7704 |
4.2772 |
4.2772 |
1.0990 |
1.0998 |
1.0998 |
| H5 |
1.1028 |
2.1715 |
2.1786 |
2.7983 |
| 1.7671 |
2.5197 |
3.0776 |
2.5229 |
2.5376 |
3.0955 |
3.8071 |
2.6108 |
3.1558 |
| H6 |
1.1028 |
2.1715 |
2.1786 |
2.7983 |
1.7671 |
| 3.0776 |
2.5197 |
2.5229 |
3.0955 |
2.5376 |
3.8071 |
3.1558 |
2.6108 |
| H7 |
2.1715 |
1.1028 |
2.7983 |
2.1786 |
2.5197 |
3.0776 |
| 1.7671 |
3.8071 |
2.6108 |
3.1558 |
2.5229 |
2.5376 |
3.0955 |
| H8 |
2.1715 |
1.1028 |
2.7983 |
2.1786 |
3.0776 |
2.5197 |
1.7671 |
| 3.8071 |
3.1558 |
2.6108 |
2.5229 |
3.0955 |
2.5376 |
| H9 |
2.1977 |
3.5341 |
1.0990 |
4.7704 |
2.5229 |
2.5229 |
3.8071 |
3.8071 |
| 1.7792 |
1.7792 |
5.6786 |
4.9619 |
4.9619 |
| H10 |
2.1906 |
2.8390 |
1.0998 |
4.2772 |
2.5376 |
3.0955 |
2.6108 |
3.1558 |
1.7792 |
| 1.7787 |
4.9619 |
4.4901 |
4.8296 |
| H11 |
2.1906 |
2.8390 |
1.0998 |
4.2772 |
3.0955 |
2.5376 |
3.1558 |
2.6108 |
1.7792 |
1.7787 |
| 4.9619 |
4.8296 |
4.4901 |
| H12 |
3.5341 |
2.1977 |
4.7704 |
1.0990 |
3.8071 |
3.8071 |
2.5229 |
2.5229 |
5.6786 |
4.9619 |
4.9619 |
| 1.7792 |
1.7792 |
| H13 |
2.8390 |
2.1906 |
4.2772 |
1.0998 |
2.6108 |
3.1558 |
2.5376 |
3.0955 |
4.9619 |
4.4901 |
4.8296 |
1.7792 |
| 1.7787 |
| H14 |
2.8390 |
2.1906 |
4.2772 |
1.0998 |
3.1558 |
2.6108 |
3.0955 |
2.5376 |
4.9619 |
4.8296 |
4.4901 |
1.7792 |
1.7787 |
|
Maximum atom distance is 5.6786Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.043 |
|
C2 |
C1 |
C3 |
113.043 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.951 |
|
C1 |
C2 |
H8 |
108.951 |
|
C1 |
C3 |
H9 |
111.316 |
|
C1 |
C3 |
H11 |
110.706 |
|
C1 |
C3 |
H12 |
30.859 |
|
C2 |
C1 |
H5 |
108.951 |
|
C2 |
C1 |
H6 |
108.951 |
|
C2 |
C4 |
H10 |
17.266 |
|
C2 |
C4 |
H13 |
110.706 |
|
C2 |
C4 |
H14 |
110.706 |
|
C3 |
C1 |
H5 |
109.597 |
|
C3 |
C1 |
H6 |
109.597 |
|
C4 |
C2 |
H7 |
109.597 |
|
C4 |
C2 |
H8 |
109.597 |
|
H5 |
C1 |
H6 |
106.486 |
|
H7 |
C2 |
H8 |
106.486 |
|
H9 |
C3 |
H11 |
108.032 |
|
H9 |
C3 |
H12 |
142.175 |
|
H10 |
C4 |
H13 |
94.008 |
|
H10 |
C4 |
H14 |
113.965 |
|
H11 |
C3 |
H12 |
93.573 |
|
H13 |
C4 |
H14 |
107.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.