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Geometry for CH3CH(CH3)CH3 (Isobutane) 1A1 C3V

1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N

B3LYP/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3755   -0.0000 -0.0000 -0.3755
H2 0.0000 0.0000 1.4771   -0.0000 -0.0000 -1.4771
C3 0.0000 1.4669 -0.0966   1.4669 0.0000 0.0966
C4 1.2704 -0.7335 -0.0966   -0.7335 -1.2704 0.0966
C5 -1.2704 -0.7335 -0.0966   -0.7335 1.2704 0.0966
H6 0.0000 1.5207 -1.1936   1.5207 0.0000 1.1936
H7 1.3170 -0.7604 -1.1936   -0.7604 -1.3170 1.1936
H8 -1.3170 -0.7604 -1.1936   -0.7604 1.3170 1.1936
H9 0.8872 2.0010 0.2650   2.0010 -0.8872 -0.2650
H10 -0.8872 2.0010 0.2650   2.0010 0.8872 -0.2650
H11 1.2893 -1.7689 0.2650   -1.7689 -1.2893 -0.2650
H12 2.1765 -0.2322 0.2650   -0.2322 -2.1765 -0.2650
H13 -2.1765 -0.2322 0.2650   -0.2322 2.1765 -0.2650
H14 -1.2893 -1.7689 0.2650   -1.7689 1.2893 -0.2650
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1017 1.5410 1.5410 1.5410 2.1851 2.1851 2.1851 2.1917 2.1917 2.1917 2.1917 2.1917 2.1917
H2 1.1017 2.1514 2.1514 2.1514 3.0734 3.0734 3.0734 2.5021 2.5021 2.5021 2.5021 2.5021 2.5021
C3 1.5410 2.1514 2.5408 2.5408 1.0984 2.8105 2.8105 1.0969 1.0969 3.5019 2.7848 2.7848 3.5019
C4 1.5410 2.1514 2.5408 2.5408 2.8105 1.0984 2.8105 2.7848 3.5019 1.0969 1.0969 3.5019 2.7848
C5 1.5410 2.1514 2.5408 2.5408 2.8105 2.8105 1.0984 3.5019 2.7848 2.7848 3.5019 1.0969 1.0969
H6 2.1851 3.0734 1.0984 2.8105 2.8105 2.6340 2.6340 1.7735 1.7735 3.8225 3.1524 3.1524 3.8225
H7 2.1851 3.0734 2.8105 1.0984 2.8105 2.6340 2.6340 3.1524 3.8225 1.7735 1.7735 3.8225 3.1524
H8 2.1851 3.0734 2.8105 2.8105 1.0984 2.6340 2.6340 3.8225 3.1524 3.1524 3.8225 1.7735 1.7735
H9 2.1917 2.5021 1.0969 2.7848 3.5019 1.7735 3.1524 3.8225 1.7744 3.7913 2.5787 3.7913 4.3531
H10 2.1917 2.5021 1.0969 3.5019 2.7848 1.7735 3.8225 3.1524 1.7744 4.3531 3.7913 2.5787 3.7913
H11 2.1917 2.5021 3.5019 1.0969 2.7848 3.8225 1.7735 3.1524 3.7913 4.3531 1.7744 3.7913 2.5787
H12 2.1917 2.5021 2.7848 1.0969 3.5019 3.1524 1.7735 3.8225 2.5787 3.7913 1.7744 4.3531 3.7913
H13 2.1917 2.5021 2.7848 3.5019 1.0969 3.1524 3.8225 1.7735 3.7913 2.5787 3.7913 4.3531 1.7744
H14 2.1917 2.5021 3.5019 2.7848 1.0969 3.8225 3.1524 1.7735 4.3531 3.7913 2.5787 3.7913 1.7744
Maximum atom distance is 4.3531Å between atoms H9 and H14.
picture of Isobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C1 C4 111.054 C3 C1 C5 111.054
C4 C1 C5 111.054
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.645 C1 C3 H9 111.256
C1 C3 H10 111.256 C1 C4 H7 110.645
C1 C4 H11 111.256 C1 C4 H12 111.256
C1 C5 H8 110.645 C1 C5 H13 111.256
C1 C5 H14 111.256 H2 C1 C3 107.838
H2 C1 C4 107.838 H2 C1 C5 107.838
H6 C3 H9 107.781 H6 C3 H10 107.781
H7 C4 H11 107.781 H7 C4 H12 107.781
H8 C5 H13 107.781 H8 C5 H14 107.781
H9 C3 H10 107.971 H11 C4 H12 107.971
H13 C5 H14 107.971

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.