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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

B1B95/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3953   -0.0000 0.0000 -0.3953
H2 0.0000 0.0000 1.4926   -0.0000 0.0000 -1.4926
C3 0.0000 1.4535 -0.0996   -0.0000 -1.4535 0.0996
C4 1.2588 -0.7267 -0.0996   1.2588 0.7267 0.0996
C5 -1.2588 -0.7267 -0.0996   -1.2588 0.7267 0.0996
H6 0.0000 1.4707 -1.1955   0.0000 -1.4707 1.1955
H7 1.2736 -0.7353 -1.1955   1.2736 0.7353 1.1955
H8 -1.2736 -0.7353 -1.1955   -1.2736 0.7353 1.1955
H9 0.8884 1.9876 0.2525   0.8884 -1.9876 -0.2525
H10 -0.8884 1.9876 0.2525   -0.8884 -1.9876 -0.2525
H11 1.2771 -1.7632 0.2525   1.2771 1.7632 -0.2525
H12 2.1655 -0.2244 0.2525   2.1655 0.2244 -0.2525
H13 -2.1655 -0.2244 0.2525   -2.1655 0.2244 -0.2525
H14 -1.2771 -1.7632 0.2525   -1.2771 1.7632 -0.2525
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0973 1.5355 1.5355 1.5355 2.1665 2.1665 2.1665 2.1818 2.1818 2.1818 2.1818 2.1818 2.1818
H2 1.0973 2.1559 2.1559 2.1559 3.0641 3.0641 3.0641 2.5055 2.5055 2.5055 2.5055 2.5055 2.5055
C3 1.5355 2.1559 2.5175 2.5175 1.0960 2.7594 2.7594 1.0948 1.0948 3.4788 2.7620 2.7620 3.4788
C4 1.5355 2.1559 2.5175 2.5175 2.7594 1.0960 2.7594 2.7620 3.4788 1.0948 1.0948 3.4788 2.7620
C5 1.5355 2.1559 2.5175 2.5175 2.7594 2.7594 1.0960 3.4788 2.7620 2.7620 3.4788 1.0948 1.0948
H6 2.1665 3.0641 1.0960 2.7594 2.7594 2.5473 2.5473 1.7757 1.7757 3.7663 3.1079 3.1079 3.7663
H7 2.1665 3.0641 2.7594 1.0960 2.7594 2.5473 2.5473 3.1079 3.7663 1.7757 1.7757 3.7663 3.1079
H8 2.1665 3.0641 2.7594 2.7594 1.0960 2.5473 2.5473 3.7663 3.1079 3.1079 3.7663 1.7757 1.7757
H9 2.1818 2.5055 1.0948 2.7620 3.4788 1.7757 3.1079 3.7663 1.7769 3.7708 2.5541 3.7708 4.3310
H10 2.1818 2.5055 1.0948 3.4788 2.7620 1.7757 3.7663 3.1079 1.7769 4.3310 3.7708 2.5541 3.7708
H11 2.1818 2.5055 3.4788 1.0948 2.7620 3.7663 1.7757 3.1079 3.7708 4.3310 1.7769 3.7708 2.5541
H12 2.1818 2.5055 2.7620 1.0948 3.4788 3.1079 1.7757 3.7663 2.5541 3.7708 1.7769 4.3310 3.7708
H13 2.1818 2.5055 2.7620 3.4788 1.0948 3.1079 3.7663 1.7757 3.7708 2.5541 3.7708 4.3310 1.7769
H14 2.1818 2.5055 3.4788 2.7620 1.0948 3.7663 3.1079 1.7757 4.3310 3.7708 2.5541 3.7708 1.7769
Maximum atom distance is 4.3310Å 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 110.129 C3 C1 C5 110.129
C4 C1 C5 110.129
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 109.703 C1 C3 H9 110.986
C1 C3 H10 110.986 C1 C4 H7 109.702
C1 C4 H11 110.986 C1 C4 H12 110.986
C1 C5 H8 109.702 C1 C5 H13 110.986
C1 C5 H14 110.986 H2 C1 C3 108.805
H2 C1 C4 108.805 H2 C1 C5 108.805
H6 C3 H9 108.295 H6 C3 H10 108.295
H7 C4 H11 108.295 H7 C4 H12 108.295
H8 C5 H13 108.295 H8 C5 H14 108.295
H9 C3 H10 108.492 H11 C4 H12 108.492
H13 C5 H14 108.492

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