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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

M06-2X/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 0.3802   -0.0000 -0.0000 0.3802
H2 0.0000 0.0000 1.4791   -0.0000 -0.0000 1.4791
C3 0.0000 1.4522 -0.0965   0.0000 1.4522 -0.0965
C4 1.2576 -0.7261 -0.0965   1.2576 -0.7261 -0.0965
C5 -1.2576 -0.7261 -0.0965   -1.2576 -0.7261 -0.0965
H6 0.0000 1.4943 -1.1925   0.0000 1.4943 -1.1925
H7 1.2941 -0.7471 -1.1925   1.2941 -0.7471 -1.1925
H8 -1.2941 -0.7471 -1.1925   -1.2941 -0.7471 -1.1925
H9 0.8862 1.9880 0.2590   0.8862 1.9880 0.2590
H10 -0.8862 1.9880 0.2590   -0.8862 1.9880 0.2590
H11 1.2785 -1.7615 0.2590   1.2785 -1.7615 0.2590
H12 2.1648 -0.2265 0.2590   2.1648 -0.2265 0.2590
H13 -2.1648 -0.2265 0.2590   -2.1648 -0.2265 0.2590
H14 -1.2785 -1.7615 0.2590   -1.2785 -1.7615 0.2590
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0989 1.5284 1.5284 1.5284 2.1694 2.1694 2.1694 2.1800 2.1800 2.1800 2.1800 2.1800 2.1800
H2 1.0989 2.1428 2.1428 2.1428 3.0611 3.0611 3.0611 2.4952 2.4952 2.4952 2.4952 2.4952 2.4952
C3 1.5284 2.1428 2.5152 2.5152 1.0968 2.7772 2.7772 1.0949 1.0949 3.4769 2.7623 2.7623 3.4769
C4 1.5284 2.1428 2.5152 2.5152 2.7772 1.0968 2.7772 2.7623 3.4769 1.0949 1.0949 3.4769 2.7623
C5 1.5284 2.1428 2.5152 2.5152 2.7772 2.7772 1.0968 3.4769 2.7623 2.7623 3.4769 1.0949 1.0949
H6 2.1694 3.0611 1.0968 2.7772 2.7772 2.5882 2.5882 1.7709 1.7709 3.7870 3.1232 3.1232 3.7870
H7 2.1694 3.0611 2.7772 1.0968 2.7772 2.5882 2.5882 3.1232 3.7870 1.7709 1.7709 3.7870 3.1232
H8 2.1694 3.0611 2.7772 2.7772 1.0968 2.5882 2.5882 3.7870 3.1232 3.1232 3.7870 1.7709 1.7709
H9 2.1800 2.4952 1.0949 2.7623 3.4769 1.7709 3.1232 3.7870 1.7725 3.7700 2.5571 3.7700 4.3295
H10 2.1800 2.4952 1.0949 3.4769 2.7623 1.7709 3.7870 3.1232 1.7725 4.3295 3.7700 2.5571 3.7700
H11 2.1800 2.4952 3.4769 1.0949 2.7623 3.7870 1.7709 3.1232 3.7700 4.3295 1.7725 3.7700 2.5571
H12 2.1800 2.4952 2.7623 1.0949 3.4769 3.1232 1.7709 3.7870 2.5571 3.7700 1.7725 4.3295 3.7700
H13 2.1800 2.4952 2.7623 3.4769 1.0949 3.1232 3.7870 1.7709 3.7700 2.5571 3.7700 4.3295 1.7725
H14 2.1800 2.4952 3.4769 2.7623 1.0949 3.7870 3.1232 1.7709 4.3295 3.7700 2.5571 3.7700 1.7725
Maximum atom distance is 4.3295Å 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 110.736 C3 C1 C5 110.736
C4 C1 C5 110.736
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.374 C1 C3 H9 111.325
C1 C3 H10 111.325 C1 C4 H7 110.374
C1 C4 H11 111.325 C1 C4 H12 111.325
C1 C5 H8 110.374 C1 C5 H13 111.325
C1 C5 H14 111.325 H2 C1 C3 108.175
H2 C1 C4 108.175 H2 C1 C5 108.175
H6 C3 H9 107.799 H6 C3 H10 107.799
H7 C4 H11 107.799 H7 C4 H12 107.799
H8 C5 H13 107.799 H8 C5 H14 107.799
H9 C3 H10 108.071 H11 C4 H12 108.071
H13 C5 H14 108.071

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