|
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 C6H14 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
B3LYP/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7799 |
0.0000 |
|
0.0000 |
0.0000 |
0.7799 |
| C2 |
0.0000 |
-0.7799 |
0.0000 |
|
-0.0000 |
-0.0000 |
-0.7799 |
| H3 |
-1.0551 |
1.1026 |
0.0000 |
|
-0.4440 |
0.9571 |
1.1026 |
| H4 |
1.0551 |
-1.1026 |
0.0000 |
|
0.4440 |
-0.9571 |
-1.1026 |
| C5 |
0.6762 |
1.3630 |
1.2596 |
|
1.4272 |
-0.0834 |
1.3630 |
| C6 |
0.6762 |
1.3630 |
-1.2596 |
|
-0.8581 |
-1.1435 |
1.3630 |
| C7 |
-0.6762 |
-1.3630 |
1.2596 |
|
0.8581 |
1.1435 |
-1.3630 |
| C8 |
-0.6762 |
-1.3630 |
-1.2596 |
|
-1.4272 |
0.0834 |
-1.3630 |
| H9 |
1.7119 |
1.0063 |
1.3434 |
|
1.9391 |
-0.9876 |
1.0063 |
| H10 |
1.7119 |
1.0063 |
-1.3434 |
|
-0.4983 |
-2.1183 |
1.0063 |
| H11 |
-1.7119 |
-1.0063 |
1.3434 |
|
0.4983 |
2.1183 |
-1.0063 |
| H12 |
-1.7119 |
-1.0063 |
-1.3434 |
|
-1.9391 |
0.9876 |
-1.0063 |
| H13 |
0.7052 |
2.4580 |
1.2086 |
|
1.3931 |
-0.1311 |
2.4580 |
| H14 |
0.1501 |
1.0897 |
2.1795 |
|
2.0403 |
0.7810 |
1.0897 |
| H15 |
0.7052 |
2.4580 |
-1.2086 |
|
-0.7996 |
-1.1483 |
2.4580 |
| H16 |
0.1501 |
1.0897 |
-2.1795 |
|
-1.9139 |
-1.0533 |
1.0897 |
| H17 |
-0.7052 |
-2.4580 |
1.2086 |
|
0.7996 |
1.1483 |
-2.4580 |
| H18 |
-0.1501 |
-1.0897 |
2.1795 |
|
1.9139 |
1.0533 |
-1.0897 |
| H19 |
-0.7052 |
-2.4580 |
-1.2086 |
|
-1.3931 |
0.1311 |
-2.4580 |
| H20 |
-0.1501 |
-1.0897 |
-2.1795 |
|
-2.0403 |
-0.7810 |
-1.0897 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5599 |
1.1033 |
2.1581 |
1.5439 |
1.5439 |
2.5760 |
2.5760 |
2.1878 |
2.1878 |
2.8153 |
2.8153 |
2.1849 |
2.2065 |
2.1849 |
2.2065 |
3.5274 |
2.8755 |
3.5274 |
2.8755 |
| C2 |
1.5599 |
| 2.1581 |
1.1033 |
2.5760 |
2.5760 |
1.5439 |
1.5439 |
2.8153 |
2.8153 |
2.1878 |
2.1878 |
3.5274 |
2.8755 |
3.5274 |
2.8755 |
2.1849 |
2.2065 |
2.1849 |
2.2065 |
| H3 |
1.1033 |
2.1581 |
| 3.0522 |
2.1568 |
2.1568 |
2.7945 |
2.7945 |
3.0774 |
3.0774 |
2.5853 |
2.5853 |
2.5291 |
2.4905 |
2.5291 |
2.4905 |
3.7764 |
3.2211 |
3.7764 |
3.2211 |
| H4 |
2.1581 |
1.1033 |
3.0522 |
| 2.7945 |
2.7945 |
2.1568 |
2.1568 |
2.5853 |
2.5853 |
3.0774 |
3.0774 |
3.7764 |
3.2211 |
3.7764 |
3.2211 |
2.5291 |
2.4905 |
2.5291 |
2.4905 |
| C5 |
1.5439 |
2.5760 |
2.1568 |
2.7945 |
| 2.5191 |
3.0431 |
3.9505 |
1.0986 |
2.8241 |
3.3651 |
4.2535 |
1.0966 |
1.0944 |
2.7003 |
3.4898 |
4.0634 |
2.7468 |
4.7540 |
4.3041 |
| C6 |
1.5439 |
2.5760 |
2.1568 |
2.7945 |
2.5191 |
| 3.9505 |
3.0431 |
2.8241 |
1.0986 |
4.2535 |
3.3651 |
2.7003 |
3.4898 |
1.0966 |
1.0944 |
4.7540 |
4.3041 |
4.0634 |
2.7468 |
| C7 |
2.5760 |
1.5439 |
2.7945 |
2.1568 |
3.0431 |
3.9505 |
| 2.5191 |
3.3651 |
4.2535 |
1.0986 |
2.8241 |
4.0634 |
2.7468 |
4.7540 |
4.3041 |
1.0966 |
1.0944 |
2.7003 |
3.4898 |
| C8 |
2.5760 |
1.5439 |
2.7945 |
2.1568 |
3.9505 |
3.0431 |
2.5191 |
| 4.2535 |
3.3651 |
2.8241 |
1.0986 |
4.7540 |
4.3041 |
4.0634 |
2.7468 |
2.7003 |
3.4898 |
1.0966 |
1.0944 |
| H9 |
2.1878 |
2.8153 |
3.0774 |
2.5853 |
1.0986 |
2.8241 |
3.3651 |
4.2535 |
| 2.6868 |
3.9716 |
4.7950 |
1.7717 |
1.7735 |
3.1038 |
3.8545 |
4.2264 |
2.9257 |
4.9353 |
4.5024 |
| H10 |
2.1878 |
2.8153 |
3.0774 |
2.5853 |
2.8241 |
1.0986 |
4.2535 |
3.3651 |
2.6868 |
| 4.7950 |
3.9716 |
3.1038 |
3.8545 |
1.7717 |
1.7735 |
4.9353 |
4.5024 |
4.2264 |
2.9257 |
| H11 |
2.8153 |
2.1878 |
2.5853 |
3.0774 |
3.3651 |
4.2535 |
1.0986 |
2.8241 |
3.9716 |
4.7950 |
| 2.6868 |
4.2264 |
2.9257 |
4.9353 |
4.5024 |
1.7717 |
1.7735 |
3.1038 |
3.8545 |
| H12 |
2.8153 |
2.1878 |
2.5853 |
3.0774 |
4.2535 |
3.3651 |
2.8241 |
1.0986 |
4.7950 |
3.9716 |
2.6868 |
| 4.9353 |
4.5024 |
4.2264 |
2.9257 |
3.1038 |
3.8545 |
1.7717 |
1.7735 |
| H13 |
2.1849 |
3.5274 |
2.5291 |
3.7764 |
1.0966 |
2.7003 |
4.0634 |
4.7540 |
1.7717 |
3.1038 |
4.2264 |
4.9353 |
| 1.7672 |
2.4172 |
3.6959 |
5.1143 |
3.7763 |
5.6568 |
4.9797 |
| H14 |
2.2065 |
2.8755 |
2.4905 |
3.2211 |
1.0944 |
3.4898 |
2.7468 |
4.3041 |
1.7735 |
3.8545 |
2.9257 |
4.5024 |
1.7672 |
| 3.6959 |
4.3589 |
3.7763 |
2.2000 |
4.9797 |
4.8827 |
| H15 |
2.1849 |
3.5274 |
2.5291 |
3.7764 |
2.7003 |
1.0966 |
4.7540 |
4.0634 |
3.1038 |
1.7717 |
4.9353 |
4.2264 |
2.4172 |
3.6959 |
| 1.7672 |
5.6568 |
4.9797 |
5.1143 |
3.7763 |
| H16 |
2.2065 |
2.8755 |
2.4905 |
3.2211 |
3.4898 |
1.0944 |
4.3041 |
2.7468 |
3.8545 |
1.7735 |
4.5024 |
2.9257 |
3.6959 |
4.3589 |
1.7672 |
| 4.9797 |
4.8827 |
3.7763 |
2.2000 |
| H17 |
3.5274 |
2.1849 |
3.7764 |
2.5291 |
4.0634 |
4.7540 |
1.0966 |
2.7003 |
4.2264 |
4.9353 |
1.7717 |
3.1038 |
5.1143 |
3.7763 |
5.6568 |
4.9797 |
| 1.7672 |
2.4172 |
3.6959 |
| H18 |
2.8755 |
2.2065 |
3.2211 |
2.4905 |
2.7468 |
4.3041 |
1.0944 |
3.4898 |
2.9257 |
4.5024 |
1.7735 |
3.8545 |
3.7763 |
2.2000 |
4.9797 |
4.8827 |
1.7672 |
| 3.6959 |
4.3589 |
| H19 |
3.5274 |
2.1849 |
3.7764 |
2.5291 |
4.7540 |
4.0634 |
2.7003 |
1.0966 |
4.9353 |
4.2264 |
3.1038 |
1.7717 |
5.6568 |
4.9797 |
5.1143 |
3.7763 |
2.4172 |
3.6959 |
| 1.7672 |
| H20 |
2.8755 |
2.2065 |
3.2211 |
2.4905 |
4.3041 |
2.7468 |
3.4898 |
1.0944 |
4.5024 |
2.9257 |
3.8545 |
1.7735 |
4.9797 |
4.8827 |
3.7763 |
2.2000 |
3.6959 |
4.3589 |
1.7672 |
|
Maximum atom distance is 5.6568Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.189 |
|
C1 |
C2 |
C8 |
112.189 |
|
C2 |
C1 |
C5 |
112.189 |
|
C2 |
C1 |
C6 |
112.189 |
|
C5 |
C1 |
C6 |
109.335 |
|
C7 |
C2 |
C8 |
109.335 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.006 |
|
C1 |
C5 |
H9 |
110.643 |
|
C1 |
C5 |
H13 |
110.536 |
|
C1 |
C5 |
H14 |
112.388 |
|
C1 |
C6 |
H10 |
110.643 |
|
C1 |
C6 |
H15 |
110.536 |
|
C1 |
C6 |
H16 |
112.388 |
|
C2 |
C1 |
H3 |
107.006 |
|
C2 |
C7 |
H11 |
110.643 |
|
C2 |
C7 |
H17 |
110.536 |
|
C2 |
C7 |
H18 |
112.388 |
|
C2 |
C8 |
H12 |
110.643 |
|
C2 |
C8 |
H19 |
110.536 |
|
C2 |
C8 |
H20 |
112.388 |
|
H3 |
C1 |
C5 |
107.960 |
|
H3 |
C1 |
C6 |
107.960 |
|
H4 |
C2 |
C7 |
107.960 |
|
H4 |
C2 |
C8 |
107.960 |
|
H9 |
C5 |
H13 |
107.627 |
|
H9 |
C5 |
H14 |
107.938 |
|
H10 |
C6 |
H15 |
107.627 |
|
H10 |
C6 |
H16 |
107.938 |
|
H11 |
C7 |
H17 |
107.627 |
|
H11 |
C7 |
H18 |
107.938 |
|
H12 |
C8 |
H19 |
107.627 |
|
H12 |
C8 |
H20 |
107.938 |
|
H13 |
C5 |
H14 |
107.526 |
|
H15 |
C6 |
H16 |
107.526 |
|
H17 |
C7 |
H18 |
107.526 |
|
H19 |
C8 |
H20 |
107.526 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.