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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

B1B95/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 0.3716   0.0000 0.0000 0.3716
H2 0.0000 0.0000 1.4759   0.0000 0.0000 1.4759
C3 0.0000 1.4510 -0.0949   1.4510 0.0000 -0.0949
C4 1.2566 -0.7255 -0.0949   -0.7255 1.2566 -0.0949
C5 -1.2566 -0.7255 -0.0949   -0.7255 -1.2566 -0.0949
H6 0.0000 1.5076 -1.1952   1.5076 0.0000 -1.1952
H7 1.3056 -0.7538 -1.1952   -0.7538 1.3056 -1.1952
H8 -1.3056 -0.7538 -1.1952   -0.7538 -1.3056 -1.1952
H9 0.8886 1.9897 0.2649   1.9897 0.8886 0.2649
H10 -0.8886 1.9897 0.2649   1.9897 -0.8886 0.2649
H11 1.2788 -1.7645 0.2649   -1.7645 1.2788 0.2649
H12 2.1675 -0.2253 0.2649   -0.2253 2.1675 0.2649
H13 -2.1675 -0.2253 0.2649   -0.2253 -2.1675 0.2649
H14 -1.2788 -1.7645 0.2649   -1.7645 -1.2788 0.2649
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1043 1.5241 1.5241 1.5241 2.1743 2.1743 2.1743 2.1818 2.1818 2.1818 2.1818 2.1818 2.1818
H2 1.1043 2.1384 2.1384 2.1384 3.0672 3.0672 3.0672 2.4930 2.4930 2.4930 2.4930 2.4930 2.4930
C3 1.5241 2.1384 2.5131 2.5131 1.1017 2.7886 2.7886 1.0997 1.0997 3.4791 2.7636 2.7636 3.4791
C4 1.5241 2.1384 2.5131 2.5131 2.7886 1.1017 2.7886 2.7636 3.4791 1.0997 1.0997 3.4791 2.7636
C5 1.5241 2.1384 2.5131 2.5131 2.7886 2.7886 1.1017 3.4791 2.7636 2.7636 3.4791 1.0997 1.0997
H6 2.1743 3.0672 1.1017 2.7886 2.7886 2.6112 2.6112 1.7760 1.7760 3.8044 3.1357 3.1357 3.8044
H7 2.1743 3.0672 2.7886 1.1017 2.7886 2.6112 2.6112 3.1357 3.8044 1.7760 1.7760 3.8044 3.1357
H8 2.1743 3.0672 2.7886 2.7886 1.1017 2.6112 2.6112 3.8044 3.1357 3.1357 3.8044 1.7760 1.7760
H9 2.1818 2.4930 1.0997 2.7636 3.4791 1.7760 3.1357 3.8044 1.7773 3.7744 2.5577 3.7744 4.3350
H10 2.1818 2.4930 1.0997 3.4791 2.7636 1.7760 3.8044 3.1357 1.7773 4.3350 3.7744 2.5577 3.7744
H11 2.1818 2.4930 3.4791 1.0997 2.7636 3.8044 1.7760 3.1357 3.7744 4.3350 1.7773 3.7744 2.5577
H12 2.1818 2.4930 2.7636 1.0997 3.4791 3.1357 1.7760 3.8044 2.5577 3.7744 1.7773 4.3350 3.7744
H13 2.1818 2.4930 2.7636 3.4791 1.0997 3.1357 3.8044 1.7760 3.7744 2.5577 3.7744 4.3350 1.7773
H14 2.1818 2.4930 3.4791 2.7636 1.0997 3.8044 3.1357 1.7760 4.3350 3.7744 2.5577 3.7744 1.7773
Maximum atom distance is 4.3350Å 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 111.068 C3 C1 C5 111.068
C4 C1 C5 111.068
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.770 C1 C3 H9 111.486
C1 C3 H10 111.486 C1 C4 H7 110.769
C1 C4 H11 111.486 C1 C4 H12 111.486
C1 C5 H8 110.769 C1 C5 H13 111.486
C1 C5 H14 111.486 H2 C1 C3 107.823
H2 C1 C4 107.823 H2 C1 C5 107.823
H6 C3 H9 107.551 H6 C3 H10 107.551
H7 C4 H11 107.551 H7 C4 H12 107.551
H8 C5 H13 107.551 H8 C5 H14 107.551
H9 C3 H10 107.811 H11 C4 H12 107.811
H13 C5 H14 107.811

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