return to home page 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.
picture of Butane, 2,3-dimethyl-
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.