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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
LSDA/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4176 |
0.6310 |
0.0000 |
|
0.6867 |
-0.3177 |
0.0000 |
| C2 |
0.4176 |
-0.6310 |
0.0000 |
|
-0.6867 |
0.3177 |
0.0000 |
| C3 |
0.4176 |
1.8913 |
0.0000 |
|
1.8067 |
0.6980 |
0.0000 |
| C4 |
-0.4176 |
-1.8913 |
0.0000 |
|
-1.8067 |
-0.6980 |
0.0000 |
| H5 |
-1.0875 |
0.6195 |
0.8830 |
|
0.7764 |
-0.9817 |
0.8830 |
| H6 |
-1.0875 |
0.6195 |
-0.8830 |
|
0.7764 |
-0.9817 |
-0.8830 |
| H7 |
1.0875 |
-0.6195 |
0.8830 |
|
-0.7764 |
0.9817 |
0.8830 |
| H8 |
1.0875 |
-0.6195 |
-0.8830 |
|
-0.7764 |
0.9817 |
-0.8830 |
| H9 |
-0.2022 |
2.8035 |
0.0000 |
|
2.8019 |
0.2228 |
0.0000 |
| H10 |
1.0722 |
1.9322 |
0.8892 |
|
1.7485 |
1.3513 |
0.8892 |
| H11 |
1.0722 |
1.9322 |
-0.8892 |
|
1.7485 |
1.3513 |
-0.8892 |
| H12 |
0.2022 |
-2.8035 |
0.0000 |
|
-2.8019 |
-0.2228 |
0.0000 |
| H13 |
-1.0722 |
-1.9322 |
0.8892 |
|
-1.7485 |
-1.3513 |
0.8892 |
| H14 |
-1.0722 |
-1.9322 |
-0.8892 |
|
-1.7485 |
-1.3513 |
-0.8892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5133 |
1.5119 |
2.5223 |
1.1084 |
1.1084 |
2.1468 |
2.1468 |
2.1832 |
2.1687 |
2.1687 |
3.4900 |
2.7909 |
2.7909 |
| C2 |
1.5133 |
| 2.5223 |
1.5119 |
2.1468 |
2.1468 |
1.1084 |
1.1084 |
3.4900 |
2.7909 |
2.7909 |
2.1832 |
2.1687 |
2.1687 |
| C3 |
1.5119 |
2.5223 |
| 3.8737 |
2.1592 |
2.1592 |
2.7445 |
2.7445 |
1.1029 |
1.1049 |
1.1049 |
4.6997 |
4.1987 |
4.1987 |
| C4 |
2.5223 |
1.5119 |
3.8737 |
| 2.7445 |
2.7445 |
2.1592 |
2.1592 |
4.6997 |
4.1987 |
4.1987 |
1.1029 |
1.1049 |
1.1049 |
| H5 |
1.1084 |
2.1468 |
2.1592 |
2.7445 |
| 1.7660 |
2.5031 |
3.0634 |
2.5166 |
2.5274 |
3.0868 |
3.7630 |
2.5518 |
3.1068 |
| H6 |
1.1084 |
2.1468 |
2.1592 |
2.7445 |
1.7660 |
| 3.0634 |
2.5031 |
2.5166 |
3.0868 |
2.5274 |
3.7630 |
3.1068 |
2.5518 |
| H7 |
2.1468 |
1.1084 |
2.7445 |
2.1592 |
2.5031 |
3.0634 |
| 1.7660 |
3.7630 |
2.5518 |
3.1068 |
2.5166 |
2.5274 |
3.0868 |
| H8 |
2.1468 |
1.1084 |
2.7445 |
2.1592 |
3.0634 |
2.5031 |
1.7660 |
| 3.7630 |
3.1068 |
2.5518 |
2.5166 |
3.0868 |
2.5274 |
| H9 |
2.1832 |
3.4900 |
1.1029 |
4.6997 |
2.5166 |
2.5166 |
3.7630 |
3.7630 |
| 1.7815 |
1.7815 |
5.6216 |
4.8964 |
4.8964 |
| H10 |
2.1687 |
2.7909 |
1.1049 |
4.1987 |
2.5274 |
3.0868 |
2.5518 |
3.1068 |
1.7815 |
| 1.7783 |
4.8964 |
4.4196 |
4.7639 |
| H11 |
2.1687 |
2.7909 |
1.1049 |
4.1987 |
3.0868 |
2.5274 |
3.1068 |
2.5518 |
1.7815 |
1.7783 |
| 4.8964 |
4.7639 |
4.4196 |
| H12 |
3.4900 |
2.1832 |
4.6997 |
1.1029 |
3.7630 |
3.7630 |
2.5166 |
2.5166 |
5.6216 |
4.8964 |
4.8964 |
| 1.7815 |
1.7815 |
| H13 |
2.7909 |
2.1687 |
4.1987 |
1.1049 |
2.5518 |
3.1068 |
2.5274 |
3.0868 |
4.8964 |
4.4196 |
4.7639 |
1.7815 |
| 1.7783 |
| H14 |
2.7909 |
2.1687 |
4.1987 |
1.1049 |
3.1068 |
2.5518 |
3.0868 |
2.5274 |
4.8964 |
4.7639 |
4.4196 |
1.7815 |
1.7783 |
|
Maximum atom distance is 5.6216Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.971 |
|
C2 |
C1 |
C3 |
112.971 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.960 |
|
C1 |
C2 |
H8 |
108.960 |
|
C1 |
C3 |
H9 |
112.274 |
|
C1 |
C3 |
H11 |
110.988 |
|
C1 |
C3 |
H12 |
30.906 |
|
C2 |
C1 |
H5 |
108.960 |
|
C2 |
C1 |
H6 |
108.960 |
|
C2 |
C4 |
H10 |
17.237 |
|
C2 |
C4 |
H13 |
110.988 |
|
C2 |
C4 |
H14 |
110.988 |
|
C3 |
C1 |
H5 |
110.029 |
|
C3 |
C1 |
H6 |
110.029 |
|
C4 |
C2 |
H7 |
110.029 |
|
C4 |
C2 |
H8 |
110.029 |
|
H5 |
C1 |
H6 |
105.619 |
|
H7 |
C2 |
H8 |
105.619 |
|
H9 |
C3 |
H11 |
107.596 |
|
H9 |
C3 |
H12 |
143.179 |
|
H10 |
C4 |
H13 |
94.218 |
|
H10 |
C4 |
H14 |
114.481 |
|
H11 |
C3 |
H12 |
93.679 |
|
H13 |
C4 |
H14 |
107.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.