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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/SDD


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3787   -0.0000 0.0000 -0.3787
H2 0.0000 0.0000 1.4809   -0.0000 0.0000 -1.4809
C3 0.0000 1.4709 -0.0973   0.0000 -1.4709 0.0973
C4 1.2738 -0.7354 -0.0973   1.2738 0.7354 0.0973
C5 -1.2738 -0.7354 -0.0973   -1.2738 0.7354 0.0973
H6 0.0000 1.5222 -1.1958   0.0000 -1.5222 1.1958
H7 1.3183 -0.7611 -1.1958   1.3183 0.7611 1.1958
H8 -1.3183 -0.7611 -1.1958   -1.3183 0.7611 1.1958
H9 0.8887 2.0062 0.2642   0.8887 -2.0062 -0.2642
H10 -0.8887 2.0062 0.2642   -0.8887 -2.0062 -0.2642
H11 1.2931 -1.7727 0.2642   1.2931 1.7727 -0.2642
H12 2.1817 -0.2335 0.2642   2.1817 0.2335 -0.2642
H13 -2.1817 -0.2335 0.2642   -2.1817 0.2335 -0.2642
H14 -1.2931 -1.7727 0.2642   -1.2931 1.7727 -0.2642
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1021 1.5460 1.5460 1.5460 2.1901 2.1901 2.1901 2.1972 2.1972 2.1972 2.1972 2.1972 2.1972
H2 1.1021 2.1573 2.1573 2.1573 3.0793 3.0793 3.0793 2.5089 2.5089 2.5089 2.5089 2.5089 2.5089
C3 1.5460 2.1573 2.5476 2.5476 1.0997 2.8154 2.8154 1.0986 1.0986 3.5105 2.7920 2.7920 3.5105
C4 1.5460 2.1573 2.5476 2.5476 2.8154 1.0997 2.8154 2.7920 3.5105 1.0986 1.0986 3.5105 2.7920
C5 1.5460 2.1573 2.5476 2.5476 2.8154 2.8154 1.0997 3.5105 2.7920 2.7920 3.5105 1.0986 1.0986
H6 2.1901 3.0793 1.0997 2.8154 2.8154 2.6366 2.6366 1.7764 1.7764 3.8289 3.1582 3.1582 3.8289
H7 2.1901 3.0793 2.8154 1.0997 2.8154 2.6366 2.6366 3.1582 3.8289 1.7764 1.7764 3.8289 3.1582
H8 2.1901 3.0793 2.8154 2.8154 1.0997 2.6366 2.6366 3.8289 3.1582 3.1582 3.8289 1.7764 1.7764
H9 2.1972 2.5089 1.0986 2.7920 3.5105 1.7764 3.1582 3.8289 1.7774 3.8005 2.5861 3.8005 4.3635
H10 2.1972 2.5089 1.0986 3.5105 2.7920 1.7764 3.8289 3.1582 1.7774 4.3635 3.8005 2.5861 3.8005
H11 2.1972 2.5089 3.5105 1.0986 2.7920 3.8289 1.7764 3.1582 3.8005 4.3635 1.7774 3.8005 2.5861
H12 2.1972 2.5089 2.7920 1.0986 3.5105 3.1582 1.7764 3.8289 2.5861 3.8005 1.7774 4.3635 3.8005
H13 2.1972 2.5089 2.7920 3.5105 1.0986 3.1582 3.8289 1.7764 3.8005 2.5861 3.8005 4.3635 1.7774
H14 2.1972 2.5089 3.5105 2.7920 1.0986 3.8289 3.1582 1.7764 4.3635 3.8005 2.5861 3.8005 1.7774
Maximum atom distance is 4.3635Å between atoms H12 and H13.
picture of Isobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C1 C4 110.965 C3 C1 C5 110.965
C4 C1 C5 110.965
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.610 C1 C3 H9 111.238
C1 C3 H10 111.238 C1 C4 H7 110.610
C1 C4 H11 111.238 C1 C4 H12 111.238
C1 C5 H8 110.610 C1 C5 H13 111.238
C1 C5 H14 111.238 H2 C1 C3 107.933
H2 C1 C4 107.933 H2 C1 C5 107.933
H6 C3 H9 107.815 H6 C3 H10 107.815
H7 C4 H11 107.815 H7 C4 H12 107.815
H8 C5 H13 107.815 H8 C5 H14 107.815
H9 C3 H10 107.976 H11 C4 H12 107.976
H13 C5 H14 107.976

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