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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=FULLultrafine/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4307 |
0.6409 |
0.0000 |
|
0.5696 |
-0.5215 |
0.0000 |
| C2 |
0.4307 |
-0.6409 |
0.0000 |
|
-0.5696 |
0.5215 |
0.0000 |
| C3 |
0.4307 |
1.9228 |
0.0000 |
|
1.9656 |
0.1392 |
0.0000 |
| C4 |
-0.4307 |
-1.9228 |
0.0000 |
|
-1.9656 |
-0.1392 |
0.0000 |
| H5 |
-1.0812 |
0.6338 |
0.8824 |
|
0.4656 |
-1.1636 |
0.8824 |
| H6 |
-1.0812 |
0.6338 |
-0.8824 |
|
0.4656 |
-1.1636 |
-0.8824 |
| H7 |
1.0812 |
-0.6338 |
0.8824 |
|
-0.4656 |
1.1636 |
0.8824 |
| H8 |
1.0812 |
-0.6338 |
-0.8824 |
|
-0.4656 |
1.1636 |
-0.8824 |
| H9 |
-0.1954 |
2.8198 |
0.0000 |
|
2.7591 |
-0.6137 |
0.0000 |
| H10 |
1.0722 |
1.9516 |
0.8863 |
|
2.0896 |
0.7692 |
0.8863 |
| H11 |
1.0722 |
1.9516 |
-0.8863 |
|
2.0896 |
0.7692 |
-0.8863 |
| H12 |
0.1954 |
-2.8198 |
0.0000 |
|
-2.7591 |
0.6137 |
0.0000 |
| H13 |
-1.0722 |
-1.9516 |
0.8863 |
|
-2.0896 |
-0.7692 |
0.8863 |
| H14 |
-1.0722 |
-1.9516 |
-0.8863 |
|
-2.0896 |
-0.7692 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5444 |
1.5444 |
2.5638 |
1.0963 |
1.0963 |
2.1655 |
2.1655 |
2.1915 |
2.1822 |
2.1822 |
3.5169 |
2.8139 |
2.8139 |
| C2 |
1.5444 |
| 2.5638 |
1.5444 |
2.1655 |
2.1655 |
1.0963 |
1.0963 |
3.5169 |
2.8139 |
2.8139 |
2.1915 |
2.1822 |
2.1822 |
| C3 |
1.5444 |
2.5638 |
| 3.9410 |
2.1739 |
2.1739 |
2.7818 |
2.7818 |
1.0938 |
1.0945 |
1.0945 |
4.7484 |
4.2491 |
4.2491 |
| C4 |
2.5638 |
1.5444 |
3.9410 |
| 2.7818 |
2.7818 |
2.1739 |
2.1739 |
4.7484 |
4.2491 |
4.2491 |
1.0938 |
1.0945 |
1.0945 |
| H5 |
1.0963 |
2.1655 |
2.1739 |
2.7818 |
| 1.7648 |
2.5065 |
3.0655 |
2.5182 |
2.5245 |
3.0825 |
3.7862 |
2.5854 |
3.1326 |
| H6 |
1.0963 |
2.1655 |
2.1739 |
2.7818 |
1.7648 |
| 3.0655 |
2.5065 |
2.5182 |
3.0825 |
2.5245 |
3.7862 |
3.1326 |
2.5854 |
| H7 |
2.1655 |
1.0963 |
2.7818 |
2.1739 |
2.5065 |
3.0655 |
| 1.7648 |
3.7862 |
2.5854 |
3.1326 |
2.5182 |
2.5245 |
3.0825 |
| H8 |
2.1655 |
1.0963 |
2.7818 |
2.1739 |
3.0655 |
2.5065 |
1.7648 |
| 3.7862 |
3.1326 |
2.5854 |
2.5182 |
3.0825 |
2.5245 |
| H9 |
2.1915 |
3.5169 |
1.0938 |
4.7484 |
2.5182 |
2.5182 |
3.7862 |
3.7862 |
| 1.7737 |
1.7737 |
5.6530 |
4.9315 |
4.9315 |
| H10 |
2.1822 |
2.8139 |
1.0945 |
4.2491 |
2.5245 |
3.0825 |
2.5854 |
3.1326 |
1.7737 |
| 1.7727 |
4.9315 |
4.4534 |
4.7932 |
| H11 |
2.1822 |
2.8139 |
1.0945 |
4.2491 |
3.0825 |
2.5245 |
3.1326 |
2.5854 |
1.7737 |
1.7727 |
| 4.9315 |
4.7932 |
4.4534 |
| H12 |
3.5169 |
2.1915 |
4.7484 |
1.0938 |
3.7862 |
3.7862 |
2.5182 |
2.5182 |
5.6530 |
4.9315 |
4.9315 |
| 1.7737 |
1.7737 |
| H13 |
2.8139 |
2.1822 |
4.2491 |
1.0945 |
2.5854 |
3.1326 |
2.5245 |
3.0825 |
4.9315 |
4.4534 |
4.7932 |
1.7737 |
| 1.7727 |
| H14 |
2.8139 |
2.1822 |
4.2491 |
1.0945 |
3.1326 |
2.5854 |
3.0825 |
2.5245 |
4.9315 |
4.7932 |
4.4534 |
1.7737 |
1.7727 |
|
Maximum atom distance is 5.6530Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.198 |
|
C2 |
C1 |
C3 |
112.198 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.000 |
|
C1 |
C2 |
H8 |
109.000 |
|
C1 |
C3 |
H9 |
111.181 |
|
C1 |
C3 |
H11 |
110.407 |
|
C1 |
C3 |
H12 |
31.060 |
|
C2 |
C1 |
H5 |
109.000 |
|
C2 |
C1 |
H6 |
109.000 |
|
C2 |
C4 |
H10 |
17.431 |
|
C2 |
C4 |
H13 |
110.407 |
|
C2 |
C4 |
H14 |
110.407 |
|
C3 |
C1 |
H5 |
109.652 |
|
C3 |
C1 |
H6 |
109.652 |
|
C4 |
C2 |
H7 |
109.652 |
|
C4 |
C2 |
H8 |
109.652 |
|
H5 |
C1 |
H6 |
107.208 |
|
H7 |
C2 |
H8 |
107.208 |
|
H9 |
C3 |
H11 |
108.297 |
|
H9 |
C3 |
H12 |
142.242 |
|
H10 |
C4 |
H13 |
93.572 |
|
H10 |
C4 |
H14 |
113.588 |
|
H11 |
C3 |
H12 |
93.168 |
|
H13 |
C4 |
H14 |
108.158 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.