|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
B2PLYP=FULLultrafine/cc-pVTZ
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.4203 |
0.6359 |
0.0000 |
| C2 |
-0.4203 |
-0.6359 |
0.0000 |
| C3 |
-0.4203 |
1.9068 |
0.0000 |
| C4 |
0.4203 |
-1.9068 |
0.0000 |
| H5 |
1.0760 |
0.6306 |
0.8728 |
| H6 |
1.0760 |
0.6306 |
-0.8728 |
| H7 |
-1.0760 |
-0.6306 |
0.8728 |
| H8 |
-1.0760 |
-0.6306 |
-0.8728 |
| H9 |
0.2030 |
2.7989 |
0.0000 |
| H10 |
-0.2030 |
-2.7989 |
0.0000 |
| H11 |
-1.0624 |
1.9498 |
-0.8790 |
| H12 |
-1.0624 |
1.9498 |
0.8790 |
| H13 |
1.0624 |
-1.9498 |
-0.8790 |
| H14 |
1.0624 |
-1.9498 |
0.8790 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5245 |
1.5237 |
2.5427 |
1.0917 |
1.0917 |
2.1458 |
2.1458 |
2.1739 |
3.4909 |
2.1673 |
2.1673 |
2.8055 |
2.8055 |
| C2 |
1.5245 |
| 2.5427 |
1.5237 |
2.1458 |
2.1458 |
1.0917 |
1.0917 |
3.4909 |
2.1739 |
2.8055 |
2.8055 |
2.1673 |
2.1673 |
| C3 |
1.5237 |
2.5427 |
| 3.9051 |
2.1516 |
2.1516 |
2.7622 |
2.7622 |
1.0883 |
4.7107 |
1.0895 |
1.0895 |
4.2242 |
4.2242 |
| C4 |
2.5427 |
1.5237 |
3.9051 |
| 2.7622 |
2.7622 |
2.1516 |
2.1516 |
4.7107 |
1.0883 |
4.2242 |
4.2242 |
1.0895 |
1.0895 |
| H5 |
1.0917 |
2.1458 |
2.1516 |
2.7622 |
| 1.7457 |
2.4943 |
3.0445 |
2.4951 |
3.7629 |
3.0631 |
2.5126 |
3.1189 |
2.5804 |
| H6 |
1.0917 |
2.1458 |
2.1516 |
2.7622 |
1.7457 |
| 3.0445 |
2.4943 |
2.4951 |
3.7629 |
2.5126 |
3.0631 |
2.5804 |
3.1189 |
| H7 |
2.1458 |
1.0917 |
2.7622 |
2.1516 |
2.4943 |
3.0445 |
| 1.7457 |
3.7629 |
2.4951 |
3.1189 |
2.5804 |
3.0631 |
2.5126 |
| H8 |
2.1458 |
1.0917 |
2.7622 |
2.1516 |
3.0445 |
2.4943 |
1.7457 |
| 3.7629 |
2.4951 |
2.5804 |
3.1189 |
2.5126 |
3.0631 |
| H9 |
2.1739 |
3.4909 |
1.0883 |
4.7107 |
2.4951 |
2.4951 |
3.7629 |
3.7629 |
| 5.6125 |
1.7593 |
1.7593 |
4.9052 |
4.9052 |
| H10 |
3.4909 |
2.1739 |
4.7107 |
1.0883 |
3.7629 |
3.7629 |
2.4951 |
2.4951 |
5.6125 |
| 4.9052 |
4.9052 |
1.7593 |
1.7593 |
| H11 |
2.1673 |
2.8055 |
1.0895 |
4.2242 |
3.0631 |
2.5126 |
3.1189 |
2.5804 |
1.7593 |
4.9052 |
| 1.7581 |
4.4409 |
4.7762 |
| H12 |
2.1673 |
2.8055 |
1.0895 |
4.2242 |
2.5126 |
3.0631 |
2.5804 |
3.1189 |
1.7593 |
4.9052 |
1.7581 |
| 4.7762 |
4.4409 |
| H13 |
2.8055 |
2.1673 |
4.2242 |
1.0895 |
3.1189 |
2.5804 |
3.0631 |
2.5126 |
4.9052 |
1.7593 |
4.4409 |
4.7762 |
| 1.7581 |
| H14 |
2.8055 |
2.1673 |
4.2242 |
1.0895 |
2.5804 |
3.1189 |
2.5126 |
3.0631 |
4.9052 |
1.7593 |
4.7762 |
4.4409 |
1.7581 |
|
Maximum atom distance is 5.6125Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.060 |
|
C2 |
C1 |
C3 |
113.060 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.090 |
|
C1 |
C2 |
H8 |
109.090 |
|
C1 |
C3 |
H9 |
111.579 |
|
C1 |
C3 |
H11 |
110.982 |
|
C1 |
C3 |
H12 |
110.982 |
|
C2 |
C1 |
H5 |
109.090 |
|
C2 |
C1 |
H6 |
109.090 |
|
C2 |
C4 |
H10 |
111.579 |
|
C2 |
C4 |
H13 |
110.982 |
|
C2 |
C4 |
H14 |
110.982 |
|
C3 |
C1 |
H5 |
109.599 |
|
C3 |
C1 |
H6 |
109.599 |
|
C4 |
C2 |
H7 |
109.599 |
|
C4 |
C2 |
H8 |
109.599 |
|
H5 |
C1 |
H6 |
106.167 |
|
H7 |
C2 |
H8 |
106.167 |
|
H9 |
C3 |
H11 |
107.773 |
|
H9 |
C3 |
H12 |
107.773 |
|
H10 |
C4 |
H13 |
107.773 |
|
H10 |
C4 |
H14 |
107.773 |
|
H11 |
C3 |
H12 |
107.578 |
|
H13 |
C4 |
H14 |
107.578 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.