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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

MP2/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3799   0.0000 0.0000 0.3799
H2 0.0000 0.0000 1.4876   0.0000 0.0000 1.4876
C3 0.0000 1.4561 -0.0966   -0.1775 1.4452 -0.0966
C4 1.2610 -0.7280 -0.0966   1.3403 -0.5689 -0.0966
C5 -1.2610 -0.7280 -0.0966   -1.1628 -0.8763 -0.0966
H6 0.0000 1.4986 -1.2010   -0.1827 1.4874 -1.2010
H7 1.2978 -0.7493 -1.2010   1.3795 -0.5855 -1.2010
H8 -1.2978 -0.7493 -1.2010   -1.1968 -0.9019 -1.2010
H9 0.8929 1.9960 0.2624   0.6430 2.0900 0.2624
H10 -0.8929 1.9960 0.2624   -1.1296 1.8723 0.2624
H11 1.2821 -1.7713 0.2624   1.4885 -1.6018 0.2624
H12 2.1751 -0.2247 0.2624   2.1862 0.0421 0.2624
H13 -2.1751 -0.2247 0.2624   -2.1315 -0.4882 0.2624
H14 -1.2821 -1.7713 0.2624   -1.0566 -1.9144 0.2624
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1077 1.5320 1.5320 1.5320 2.1784 2.1784 2.1784 2.1898 2.1898 2.1898 2.1898 2.1898 2.1898
H2 1.1077 2.1517 2.1517 2.1517 3.0781 3.0781 3.0781 2.5065 2.5065 2.5065 2.5065 2.5065 2.5065
C3 1.5320 2.1517 2.5220 2.5220 1.1052 2.7871 2.7871 1.1035 1.1035 3.4912 2.7721 2.7721 3.4912
C4 1.5320 2.1517 2.5220 2.5220 2.7871 1.1052 2.7871 2.7721 3.4912 1.1035 1.1035 3.4912 2.7721
C5 1.5320 2.1517 2.5220 2.5220 2.7871 2.7871 1.1052 3.4912 2.7721 2.7721 3.4912 1.1035 1.1035
H6 2.1784 3.0781 1.1052 2.7871 2.7871 2.5957 2.5957 1.7850 1.7850 3.8050 3.1373 3.1373 3.8050
H7 2.1784 3.0781 2.7871 1.1052 2.7871 2.5957 2.5957 3.1373 3.8050 1.7850 1.7850 3.8050 3.1373
H8 2.1784 3.0781 2.7871 2.7871 1.1052 2.5957 2.5957 3.8050 3.1373 3.1373 3.8050 1.7850 1.7850
H9 2.1898 2.5065 1.1035 2.7721 3.4912 1.7850 3.1373 3.8050 1.7859 3.7874 2.5643 3.7874 4.3501
H10 2.1898 2.5065 1.1035 3.4912 2.7721 1.7850 3.8050 3.1373 1.7859 4.3501 3.7874 2.5643 3.7874
H11 2.1898 2.5065 3.4912 1.1035 2.7721 3.8050 1.7850 3.1373 3.7874 4.3501 1.7859 3.7874 2.5643
H12 2.1898 2.5065 2.7721 1.1035 3.4912 3.1373 1.7850 3.8050 2.5643 3.7874 1.7859 4.3501 3.7874
H13 2.1898 2.5065 2.7721 3.4912 1.1035 3.1373 3.8050 1.7850 3.7874 2.5643 3.7874 4.3501 1.7859
H14 2.1898 2.5065 3.4912 2.7721 1.1035 3.8050 3.1373 1.7850 4.3501 3.7874 2.5643 3.7874 1.7859
Maximum atom distance is 4.3501Å 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 110.786 C3 C1 C5 110.786
C4 C1 C5 110.786
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.329 C1 C3 H9 111.337
C1 C3 H10 111.337 C1 C4 H7 110.329
C1 C4 H11 111.337 C1 C4 H12 111.337
C1 C5 H8 110.329 C1 C5 H13 111.337
C1 C5 H14 111.337 H2 C1 C3 108.122
H2 C1 C4 108.122 H2 C1 C5 108.122
H6 C3 H9 107.832 H6 C3 H10 107.832
H7 C4 H11 107.832 H7 C4 H12 107.832
H8 C5 H13 107.832 H8 C5 H14 107.832
H9 C3 H10 108.029 H11 C4 H12 108.029
H13 C5 H14 108.029

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