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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
MP2/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4321 |
0.6427 |
0.0000 |
|
0.5708 |
-0.5235 |
0.0000 |
| C2 |
0.4321 |
-0.6427 |
0.0000 |
|
-0.5708 |
0.5235 |
0.0000 |
| C3 |
0.4321 |
1.9295 |
0.0000 |
|
1.9725 |
0.1382 |
0.0000 |
| C4 |
-0.4321 |
-1.9295 |
0.0000 |
|
-1.9725 |
-0.1382 |
0.0000 |
| H5 |
-1.0826 |
0.6347 |
0.8843 |
|
0.4654 |
-1.1655 |
0.8843 |
| H6 |
-1.0826 |
0.6347 |
-0.8843 |
|
0.4654 |
-1.1655 |
-0.8843 |
| H7 |
1.0826 |
-0.6347 |
0.8843 |
|
-0.4654 |
1.1655 |
0.8843 |
| H8 |
1.0826 |
-0.6347 |
-0.8843 |
|
-0.4654 |
1.1655 |
-0.8843 |
| H9 |
-0.1962 |
2.8270 |
0.0000 |
|
2.7657 |
-0.6174 |
0.0000 |
| H10 |
1.0734 |
1.9557 |
0.8882 |
|
2.0944 |
0.7684 |
0.8882 |
| H11 |
1.0734 |
1.9557 |
-0.8882 |
|
2.0944 |
0.7684 |
-0.8882 |
| H12 |
0.1962 |
-2.8270 |
0.0000 |
|
-2.7657 |
0.6174 |
0.0000 |
| H13 |
-1.0734 |
-1.9557 |
0.8882 |
|
-2.0944 |
-0.7684 |
0.8882 |
| H14 |
-1.0734 |
-1.9557 |
-0.8882 |
|
-2.0944 |
-0.7684 |
-0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5490 |
1.5500 |
2.5722 |
1.0978 |
1.0978 |
2.1698 |
2.1698 |
2.1970 |
2.1862 |
2.1862 |
3.5261 |
2.8199 |
2.8199 |
| C2 |
1.5490 |
| 2.5722 |
1.5500 |
2.1698 |
2.1698 |
1.0978 |
1.0978 |
3.5261 |
2.8199 |
2.8199 |
2.1970 |
2.1862 |
2.1862 |
| C3 |
1.5500 |
2.5722 |
| 3.9546 |
2.1801 |
2.1801 |
2.7893 |
2.7893 |
1.0955 |
1.0958 |
1.0958 |
4.7623 |
4.2603 |
4.2603 |
| C4 |
2.5722 |
1.5500 |
3.9546 |
| 2.7893 |
2.7893 |
2.1801 |
2.1801 |
4.7623 |
4.2603 |
4.2603 |
1.0955 |
1.0958 |
1.0958 |
| H5 |
1.0978 |
2.1698 |
2.1801 |
2.7893 |
| 1.7686 |
2.5099 |
3.0704 |
2.5246 |
2.5286 |
3.0879 |
3.7948 |
2.5904 |
3.1388 |
| H6 |
1.0978 |
2.1698 |
2.1801 |
2.7893 |
1.7686 |
| 3.0704 |
2.5099 |
2.5246 |
3.0879 |
2.5286 |
3.7948 |
3.1388 |
2.5904 |
| H7 |
2.1698 |
1.0978 |
2.7893 |
2.1801 |
2.5099 |
3.0704 |
| 1.7686 |
3.7948 |
2.5904 |
3.1388 |
2.5246 |
2.5286 |
3.0879 |
| H8 |
2.1698 |
1.0978 |
2.7893 |
2.1801 |
3.0704 |
2.5099 |
1.7686 |
| 3.7948 |
3.1388 |
2.5904 |
2.5246 |
3.0879 |
2.5286 |
| H9 |
2.1970 |
3.5261 |
1.0955 |
4.7623 |
2.5246 |
2.5246 |
3.7948 |
3.7948 |
| 1.7776 |
1.7776 |
5.6676 |
4.9429 |
4.9429 |
| H10 |
2.1862 |
2.8199 |
1.0958 |
4.2603 |
2.5286 |
3.0879 |
2.5904 |
3.1388 |
1.7776 |
| 1.7764 |
4.9429 |
4.4619 |
4.8025 |
| H11 |
2.1862 |
2.8199 |
1.0958 |
4.2603 |
3.0879 |
2.5286 |
3.1388 |
2.5904 |
1.7776 |
1.7764 |
| 4.9429 |
4.8025 |
4.4619 |
| H12 |
3.5261 |
2.1970 |
4.7623 |
1.0955 |
3.7948 |
3.7948 |
2.5246 |
2.5246 |
5.6676 |
4.9429 |
4.9429 |
| 1.7776 |
1.7776 |
| H13 |
2.8199 |
2.1862 |
4.2603 |
1.0958 |
2.5904 |
3.1388 |
2.5286 |
3.0879 |
4.9429 |
4.4619 |
4.8025 |
1.7776 |
| 1.7764 |
| H14 |
2.8199 |
2.1862 |
4.2603 |
1.0958 |
3.1388 |
2.5904 |
3.0879 |
2.5286 |
4.9429 |
4.8025 |
4.4619 |
1.7776 |
1.7764 |
|
Maximum atom distance is 5.6676Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.202 |
|
C2 |
C1 |
C3 |
112.202 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.937 |
|
C1 |
C2 |
H8 |
108.937 |
|
C1 |
C3 |
H9 |
111.121 |
|
C1 |
C3 |
H11 |
110.252 |
|
C1 |
C3 |
H12 |
31.046 |
|
C2 |
C1 |
H5 |
108.937 |
|
C2 |
C1 |
H6 |
108.937 |
|
C2 |
C4 |
H10 |
17.430 |
|
C2 |
C4 |
H13 |
110.252 |
|
C2 |
C4 |
H14 |
110.252 |
|
C3 |
C1 |
H5 |
109.660 |
|
C3 |
C1 |
H6 |
109.660 |
|
C4 |
C2 |
H7 |
109.660 |
|
C4 |
C2 |
H8 |
109.660 |
|
H5 |
C1 |
H6 |
107.316 |
|
H7 |
C2 |
H8 |
107.316 |
|
H9 |
C3 |
H11 |
108.424 |
|
H9 |
C3 |
H12 |
142.167 |
|
H10 |
C4 |
H13 |
93.420 |
|
H10 |
C4 |
H14 |
113.428 |
|
H11 |
C3 |
H12 |
93.031 |
|
H13 |
C4 |
H14 |
108.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.