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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
B1B95/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4300 |
0.6434 |
0.0000 |
|
0.7004 |
-0.3290 |
0.0000 |
| C2 |
0.4300 |
-0.6434 |
0.0000 |
|
-0.7004 |
0.3290 |
0.0000 |
| C3 |
0.4300 |
1.9243 |
0.0000 |
|
1.8385 |
0.7128 |
0.0000 |
| C4 |
-0.4300 |
-1.9243 |
0.0000 |
|
-1.8385 |
-0.7128 |
0.0000 |
| H5 |
-1.0839 |
0.6414 |
0.8848 |
|
0.7962 |
-0.9759 |
0.8848 |
| H6 |
-1.0839 |
0.6414 |
-0.8848 |
|
0.7962 |
-0.9759 |
-0.8848 |
| H7 |
1.0839 |
-0.6414 |
0.8848 |
|
-0.7962 |
0.9759 |
0.8848 |
| H8 |
1.0839 |
-0.6414 |
-0.8848 |
|
-0.7962 |
0.9759 |
-0.8848 |
| H9 |
-0.2052 |
2.8188 |
0.0000 |
|
2.8178 |
0.2183 |
0.0000 |
| H10 |
1.0729 |
1.9598 |
0.8882 |
|
1.7775 |
1.3538 |
0.8882 |
| H11 |
1.0729 |
1.9598 |
-0.8882 |
|
1.7775 |
1.3538 |
-0.8882 |
| H12 |
0.2052 |
-2.8188 |
0.0000 |
|
-2.8178 |
-0.2183 |
0.0000 |
| H13 |
-1.0729 |
-1.9598 |
0.8882 |
|
-1.7775 |
-1.3538 |
0.8882 |
| H14 |
-1.0729 |
-1.9598 |
-0.8882 |
|
-1.7775 |
-1.3538 |
-0.8882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5478 |
1.5429 |
2.5677 |
1.1002 |
1.1002 |
2.1738 |
2.1738 |
2.1870 |
2.1865 |
2.1865 |
3.5200 |
2.8247 |
2.8247 |
| C2 |
1.5478 |
| 2.5677 |
1.5429 |
2.1738 |
2.1738 |
1.1002 |
1.1002 |
3.5200 |
2.8247 |
2.8247 |
2.1870 |
2.1865 |
2.1865 |
| C3 |
1.5429 |
2.5677 |
| 3.9436 |
2.1727 |
2.1727 |
2.7917 |
2.7917 |
1.0971 |
1.0971 |
1.0971 |
4.7485 |
4.2585 |
4.2585 |
| C4 |
2.5677 |
1.5429 |
3.9436 |
| 2.7917 |
2.7917 |
2.1727 |
2.1727 |
4.7485 |
4.2585 |
4.2585 |
1.0971 |
1.0971 |
1.0971 |
| H5 |
1.1002 |
2.1738 |
2.1727 |
2.7917 |
| 1.7696 |
2.5189 |
3.0783 |
2.5092 |
2.5279 |
3.0877 |
3.7971 |
2.6012 |
3.1480 |
| H6 |
1.1002 |
2.1738 |
2.1727 |
2.7917 |
1.7696 |
| 3.0783 |
2.5189 |
2.5092 |
3.0877 |
2.5279 |
3.7971 |
3.1480 |
2.6012 |
| H7 |
2.1738 |
1.1002 |
2.7917 |
2.1727 |
2.5189 |
3.0783 |
| 1.7696 |
3.7971 |
2.6012 |
3.1480 |
2.5092 |
2.5279 |
3.0877 |
| H8 |
2.1738 |
1.1002 |
2.7917 |
2.1727 |
3.0783 |
2.5189 |
1.7696 |
| 3.7971 |
3.1480 |
2.6012 |
2.5092 |
3.0877 |
2.5279 |
| H9 |
2.1870 |
3.5200 |
1.0971 |
4.7485 |
2.5092 |
2.5092 |
3.7971 |
3.7971 |
| 1.7778 |
1.7778 |
5.6525 |
4.9373 |
4.9373 |
| H10 |
2.1865 |
2.8247 |
1.0971 |
4.2585 |
2.5279 |
3.0877 |
2.6012 |
3.1480 |
1.7778 |
| 1.7764 |
4.9373 |
4.4686 |
4.8088 |
| H11 |
2.1865 |
2.8247 |
1.0971 |
4.2585 |
3.0877 |
2.5279 |
3.1480 |
2.6012 |
1.7778 |
1.7764 |
| 4.9373 |
4.8088 |
4.4686 |
| H12 |
3.5200 |
2.1870 |
4.7485 |
1.0971 |
3.7971 |
3.7971 |
2.5092 |
2.5092 |
5.6525 |
4.9373 |
4.9373 |
| 1.7778 |
1.7778 |
| H13 |
2.8247 |
2.1865 |
4.2585 |
1.0971 |
2.6012 |
3.1480 |
2.5279 |
3.0877 |
4.9373 |
4.4686 |
4.8088 |
1.7778 |
| 1.7764 |
| H14 |
2.8247 |
2.1865 |
4.2585 |
1.0971 |
3.1480 |
2.6012 |
3.0877 |
2.5279 |
4.9373 |
4.8088 |
4.4686 |
1.7778 |
1.7764 |
|
Maximum atom distance is 5.6525Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.365 |
|
C2 |
C1 |
C3 |
112.365 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.191 |
|
C1 |
C2 |
H8 |
109.191 |
|
C1 |
C3 |
H9 |
110.739 |
|
C1 |
C3 |
H11 |
110.704 |
|
C1 |
C3 |
H12 |
31.165 |
|
C2 |
C1 |
H5 |
109.191 |
|
C2 |
C1 |
H6 |
109.191 |
|
C2 |
C4 |
H10 |
17.449 |
|
C2 |
C4 |
H13 |
110.704 |
|
C2 |
C4 |
H14 |
110.704 |
|
C3 |
C1 |
H5 |
109.439 |
|
C3 |
C1 |
H6 |
109.439 |
|
C4 |
C2 |
H7 |
109.439 |
|
C4 |
C2 |
H8 |
109.439 |
|
H5 |
C1 |
H6 |
107.073 |
|
H7 |
C2 |
H8 |
107.073 |
|
H9 |
C3 |
H11 |
108.238 |
|
H9 |
C3 |
H12 |
141.904 |
|
H10 |
C4 |
H13 |
93.869 |
|
H10 |
C4 |
H14 |
113.904 |
|
H11 |
C3 |
H12 |
93.443 |
|
H13 |
C4 |
H14 |
108.121 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.