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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

B3PW91/STO-3G


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 1.4857   -0.0000 -0.0000 -1.4857
C3 0.0000 1.4777 -0.0995   1.4777 0.0000 0.0995
C4 1.2797 -0.7389 -0.0995   -0.7389 -1.2797 0.0995
C5 -1.2797 -0.7389 -0.0995   -0.7389 1.2797 0.0995
H6 0.0000 1.5282 -1.1978   1.5282 0.0000 1.1978
H7 1.3234 -0.7641 -1.1978   -0.7641 -1.3234 1.1978
H8 -1.3234 -0.7641 -1.1978   -0.7641 1.3234 1.1978
H9 0.8913 2.0050 0.2696   2.0050 -0.8913 -0.2696
H10 -0.8913 2.0050 0.2696   2.0050 0.8913 -0.2696
H11 1.2908 -1.7744 0.2696   -1.7744 -1.2908 -0.2696
H12 2.1820 -0.2306 0.2696   -0.2306 -2.1820 -0.2696
H13 -2.1820 -0.2306 0.2696   -0.2306 2.1820 -0.2696
H14 -1.2908 -1.7744 0.2696   -1.7744 1.2908 -0.2696
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1055 1.5536 1.5536 1.5536 2.1967 2.1967 2.1967 2.1970 2.1970 2.1970 2.1970 2.1970 2.1970
H2 1.1055 2.1672 2.1672 2.1672 3.0881 3.0881 3.0881 2.5087 2.5087 2.5087 2.5087 2.5087 2.5087
C3 1.5536 2.1672 2.5595 2.5595 1.0994 2.8255 2.8255 1.0994 1.0994 3.5183 2.7957 2.7957 3.5183
C4 1.5536 2.1672 2.5595 2.5595 2.8255 1.0994 2.8255 2.7957 3.5183 1.0994 1.0994 3.5183 2.7957
C5 1.5536 2.1672 2.5595 2.5595 2.8255 2.8255 1.0994 3.5183 2.7957 2.7957 3.5183 1.0994 1.0994
H6 2.1967 3.0881 1.0994 2.8255 2.8255 2.6469 2.6469 1.7819 1.7819 3.8375 3.1636 3.1636 3.8375
H7 2.1967 3.0881 2.8255 1.0994 2.8255 2.6469 2.6469 3.1636 3.8375 1.7819 1.7819 3.8375 3.1636
H8 2.1967 3.0881 2.8255 2.8255 1.0994 2.6469 2.6469 3.8375 3.1636 3.1636 3.8375 1.7819 1.7819
H9 2.1970 2.5087 1.0994 2.7957 3.5183 1.7819 3.1636 3.8375 1.7825 3.8005 2.5815 3.8005 4.3641
H10 2.1970 2.5087 1.0994 3.5183 2.7957 1.7819 3.8375 3.1636 1.7825 4.3641 3.8005 2.5815 3.8005
H11 2.1970 2.5087 3.5183 1.0994 2.7957 3.8375 1.7819 3.1636 3.8005 4.3641 1.7825 3.8005 2.5815
H12 2.1970 2.5087 2.7957 1.0994 3.5183 3.1636 1.7819 3.8375 2.5815 3.8005 1.7825 4.3641 3.8005
H13 2.1970 2.5087 2.7957 3.5183 1.0994 3.1636 3.8375 1.7819 3.8005 2.5815 3.8005 4.3641 1.7825
H14 2.1970 2.5087 3.5183 2.7957 1.0994 3.8375 3.1636 1.7819 4.3641 3.8005 2.5815 3.8005 1.7825
Maximum atom distance is 4.3641Å 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 110.915 C3 C1 C5 110.915
C4 C1 C5 110.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.616 C1 C3 H9 110.641
C1 C3 H10 110.641 C1 C4 H7 110.616
C1 C4 H11 110.641 C1 C4 H12 110.641
C1 C5 H8 110.616 C1 C5 H13 110.641
C1 C5 H14 110.641 H2 C1 C3 107.985
H2 C1 C4 107.985 H2 C1 C5 107.985
H6 C3 H9 108.265 H6 C3 H10 108.265
H7 C4 H11 108.265 H7 C4 H12 108.265
H8 C5 H13 108.265 H8 C5 H14 108.265
H9 C3 H10 108.325 H11 C4 H12 108.325
H13 C5 H14 108.325

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