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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

PBEPBE/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3745   0.0000 -0.0000 0.3745
H2 0.0000 0.0000 1.4829   0.0000 -0.0000 1.4829
C3 0.0000 1.4640 -0.0959   0.0000 1.4640 -0.0959
C4 1.2678 -0.7320 -0.0959   1.2678 -0.7320 -0.0959
C5 -1.2678 -0.7320 -0.0959   -1.2678 -0.7320 -0.0959
H6 0.0000 1.5197 -1.1999   0.0000 1.5197 -1.1999
H7 1.3161 -0.7598 -1.1999   1.3161 -0.7598 -1.1999
H8 -1.3161 -0.7598 -1.1999   -1.3161 -0.7598 -1.1999
H9 0.8921 2.0036 0.2661   0.8921 2.0036 0.2661
H10 -0.8921 2.0036 0.2661   -0.8921 2.0036 0.2661
H11 1.2891 -1.7744 0.2661   1.2891 -1.7744 0.2661
H12 2.1812 -0.2292 0.2661   2.1812 -0.2292 0.2661
H13 -2.1812 -0.2292 0.2661   -2.1812 -0.2292 0.2661
H14 -1.2891 -1.7744 0.2661   -1.2891 -1.7744 0.2661
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1085 1.5377 1.5377 1.5377 2.1882 2.1882 2.1882 2.1959 2.1959 2.1959 2.1959 2.1959 2.1959
H2 1.1085 2.1531 2.1531 2.1531 3.0833 3.0833 3.0833 2.5082 2.5082 2.5082 2.5082 2.5082 2.5082
C3 1.5377 2.1531 2.5357 2.5357 1.1054 2.8100 2.8100 1.1037 1.1037 3.5043 2.7849 2.7849 3.5043
C4 1.5377 2.1531 2.5357 2.5357 2.8100 1.1054 2.8100 2.7849 3.5043 1.1037 1.1037 3.5043 2.7849
C5 1.5377 2.1531 2.5357 2.5357 2.8100 2.8100 1.1054 3.5043 2.7849 2.7849 3.5043 1.1037 1.1037
H6 2.1882 3.0833 1.1054 2.8100 2.8100 2.6322 2.6322 1.7830 1.7830 3.8291 3.1568 3.1568 3.8291
H7 2.1882 3.0833 2.8100 1.1054 2.8100 2.6322 2.6322 3.1568 3.8291 1.7830 1.7830 3.8291 3.1568
H8 2.1882 3.0833 2.8100 2.8100 1.1054 2.6322 2.6322 3.8291 3.1568 3.1568 3.8291 1.7830 1.7830
H9 2.1959 2.5082 1.1037 2.7849 3.5043 1.7830 3.1568 3.8291 1.7842 3.7988 2.5782 3.7988 4.3624
H10 2.1959 2.5082 1.1037 3.5043 2.7849 1.7830 3.8291 3.1568 1.7842 4.3624 3.7988 2.5782 3.7988
H11 2.1959 2.5082 3.5043 1.1037 2.7849 3.8291 1.7830 3.1568 3.7988 4.3624 1.7842 3.7988 2.5782
H12 2.1959 2.5082 2.7849 1.1037 3.5043 3.1568 1.7830 3.8291 2.5782 3.7988 1.7842 4.3624 3.7988
H13 2.1959 2.5082 2.7849 3.5043 1.1037 3.1568 3.8291 1.7830 3.7988 2.5782 3.7988 4.3624 1.7842
H14 2.1959 2.5082 3.5043 2.7849 1.1037 3.8291 3.1568 1.7830 4.3624 3.7988 2.5782 3.7988 1.7842
Maximum atom distance is 4.3624Å 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 111.078 C3 C1 C5 111.078
C4 C1 C5 111.078
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.703 C1 C3 H9 111.416
C1 C3 H10 111.416 C1 C4 H7 110.702
C1 C4 H11 111.416 C1 C4 H12 111.416
C1 C5 H8 110.702 C1 C5 H13 111.416
C1 C5 H14 111.416 H2 C1 C3 107.813
H2 C1 C4 107.813 H2 C1 C5 107.813
H6 C3 H9 107.635 H6 C3 H10 107.635
H7 C4 H11 107.635 H7 C4 H12 107.635
H8 C5 H13 107.635 H8 C5 H14 107.635
H9 C3 H10 107.862 H11 C4 H12 107.862
H13 C5 H14 107.862

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