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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
CISD/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4317 |
0.6418 |
0.0000 |
|
0.6991 |
-0.3310 |
0.0000 |
| C2 |
0.4317 |
-0.6418 |
0.0000 |
|
-0.6991 |
0.3310 |
0.0000 |
| C3 |
0.4317 |
1.9265 |
0.0000 |
|
1.8404 |
0.7146 |
0.0000 |
| C4 |
-0.4317 |
-1.9265 |
0.0000 |
|
-1.8404 |
-0.7146 |
0.0000 |
| H5 |
-1.0811 |
0.6348 |
0.8819 |
|
0.7891 |
-0.9742 |
0.8819 |
| H6 |
-1.0811 |
0.6348 |
-0.8819 |
|
0.7891 |
-0.9742 |
-0.8819 |
| H7 |
1.0811 |
-0.6348 |
0.8819 |
|
-0.7891 |
0.9742 |
0.8819 |
| H8 |
1.0811 |
-0.6348 |
-0.8819 |
|
-0.7891 |
0.9742 |
-0.8819 |
| H9 |
-0.1951 |
2.8222 |
0.0000 |
|
2.8197 |
0.2286 |
0.0000 |
| H10 |
1.0722 |
1.9541 |
0.8862 |
|
1.7721 |
1.3520 |
0.8862 |
| H11 |
1.0722 |
1.9541 |
-0.8862 |
|
1.7721 |
1.3520 |
-0.8862 |
| H12 |
0.1951 |
-2.8222 |
0.0000 |
|
-2.8197 |
-0.2286 |
0.0000 |
| H13 |
-1.0722 |
-1.9541 |
0.8862 |
|
-1.7721 |
-1.3520 |
0.8862 |
| H14 |
-1.0722 |
-1.9541 |
-0.8862 |
|
-1.7721 |
-1.3520 |
-0.8862 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5470 |
1.5478 |
2.5683 |
1.0952 |
1.0952 |
2.1670 |
2.1670 |
2.1932 |
2.1838 |
2.1838 |
3.5203 |
2.8168 |
2.8168 |
| C2 |
1.5470 |
| 2.5683 |
1.5478 |
2.1670 |
2.1670 |
1.0952 |
1.0952 |
3.5203 |
2.8168 |
2.8168 |
2.1932 |
2.1838 |
2.1838 |
| C3 |
1.5478 |
2.5683 |
| 3.9485 |
2.1760 |
2.1760 |
2.7856 |
2.7856 |
1.0932 |
1.0938 |
1.0938 |
4.7546 |
4.2551 |
4.2551 |
| C4 |
2.5683 |
1.5478 |
3.9485 |
| 2.7856 |
2.7856 |
2.1760 |
2.1760 |
4.7546 |
4.2551 |
4.2551 |
1.0932 |
1.0938 |
1.0938 |
| H5 |
1.0952 |
2.1670 |
2.1760 |
2.7856 |
| 1.7638 |
2.5074 |
3.0656 |
2.5194 |
2.5254 |
3.0828 |
3.7891 |
2.5889 |
3.1350 |
| H6 |
1.0952 |
2.1670 |
2.1760 |
2.7856 |
1.7638 |
| 3.0656 |
2.5074 |
2.5194 |
3.0828 |
2.5254 |
3.7891 |
3.1350 |
2.5889 |
| H7 |
2.1670 |
1.0952 |
2.7856 |
2.1760 |
2.5074 |
3.0656 |
| 1.7638 |
3.7891 |
2.5889 |
3.1350 |
2.5194 |
2.5254 |
3.0828 |
| H8 |
2.1670 |
1.0952 |
2.7856 |
2.1760 |
3.0656 |
2.5074 |
1.7638 |
| 3.7891 |
3.1350 |
2.5889 |
2.5194 |
3.0828 |
2.5254 |
| H9 |
2.1932 |
3.5203 |
1.0932 |
4.7546 |
2.5194 |
2.5194 |
3.7891 |
3.7891 |
| 1.7734 |
1.7734 |
5.6579 |
4.9364 |
4.9364 |
| H10 |
2.1838 |
2.8168 |
1.0938 |
4.2551 |
2.5254 |
3.0828 |
2.5889 |
3.1350 |
1.7734 |
| 1.7723 |
4.9364 |
4.4579 |
4.7973 |
| H11 |
2.1838 |
2.8168 |
1.0938 |
4.2551 |
3.0828 |
2.5254 |
3.1350 |
2.5889 |
1.7734 |
1.7723 |
| 4.9364 |
4.7973 |
4.4579 |
| H12 |
3.5203 |
2.1932 |
4.7546 |
1.0932 |
3.7891 |
3.7891 |
2.5194 |
2.5194 |
5.6579 |
4.9364 |
4.9364 |
| 1.7734 |
1.7734 |
| H13 |
2.8168 |
2.1838 |
4.2551 |
1.0938 |
2.5889 |
3.1350 |
2.5254 |
3.0828 |
4.9364 |
4.4579 |
4.7973 |
1.7734 |
| 1.7723 |
| H14 |
2.8168 |
2.1838 |
4.2551 |
1.0938 |
3.1350 |
2.5889 |
3.0828 |
2.5254 |
4.9364 |
4.7973 |
4.4579 |
1.7734 |
1.7723 |
|
Maximum atom distance is 5.6579Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.172 |
|
C2 |
C1 |
C3 |
112.172 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.001 |
|
C1 |
C2 |
H8 |
109.001 |
|
C1 |
C3 |
H9 |
111.115 |
|
C1 |
C3 |
H11 |
110.343 |
|
C1 |
C3 |
H12 |
31.051 |
|
C2 |
C1 |
H5 |
109.001 |
|
C2 |
C1 |
H6 |
109.001 |
|
C2 |
C4 |
H10 |
17.433 |
|
C2 |
C4 |
H13 |
110.343 |
|
C2 |
C4 |
H14 |
110.343 |
|
C3 |
C1 |
H5 |
109.640 |
|
C3 |
C1 |
H6 |
109.640 |
|
C4 |
C2 |
H7 |
109.640 |
|
C4 |
C2 |
H8 |
109.640 |
|
H5 |
C1 |
H6 |
107.259 |
|
H7 |
C2 |
H8 |
107.259 |
|
H9 |
C3 |
H11 |
108.362 |
|
H9 |
C3 |
H12 |
142.166 |
|
H10 |
C4 |
H13 |
93.515 |
|
H10 |
C4 |
H14 |
113.501 |
|
H11 |
C3 |
H12 |
93.118 |
|
H13 |
C4 |
H14 |
108.230 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.