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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

B3LYP/CEP-121G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3858   -0.0000 -0.0000 -0.3858
H2 0.0000 0.0000 1.4892   -0.0000 -0.0000 -1.4892
C3 0.0000 1.4788 -0.0910   0.0000 -1.4788 0.0910
C4 1.2807 -0.7394 -0.0910   1.2807 0.7394 0.0910
C5 -1.2807 -0.7394 -0.0910   -1.2807 0.7394 0.0910
H6 0.0000 1.5334 -1.1904   0.0000 -1.5334 1.1904
H7 1.3280 -0.7667 -1.1904   1.3280 0.7667 1.1904
H8 -1.3280 -0.7667 -1.1904   -1.3280 0.7667 1.1904
H9 0.8891 2.0140 0.2718   0.8891 -2.0140 -0.2718
H10 -0.8891 2.0140 0.2718   -0.8891 -2.0140 -0.2718
H11 1.2996 -1.7770 0.2718   1.2996 1.7770 -0.2718
H12 2.1888 -0.2370 0.2718   2.1888 0.2370 -0.2718
H13 -2.1888 -0.2370 0.2718   -2.1888 0.2370 -0.2718
H14 -1.2996 -1.7770 0.2718   -1.2996 1.7770 -0.2718
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1035 1.5538 1.5538 1.5538 2.1990 2.1990 2.1990 2.2045 2.2045 2.2045 2.2045 2.2045 2.2045
H2 1.1035 2.1643 2.1643 2.1643 3.0874 3.0874 3.0874 2.5158 2.5158 2.5158 2.5158 2.5158 2.5158
C3 1.5538 2.1643 2.5614 2.5614 1.1008 2.8310 2.8310 1.0994 1.0994 3.5244 2.8047 2.8047 3.5244
C4 1.5538 2.1643 2.5614 2.5614 2.8310 1.1008 2.8310 2.8047 3.5244 1.0994 1.0994 3.5244 2.8047
C5 1.5538 2.1643 2.5614 2.5614 2.8310 2.8310 1.1008 3.5244 2.8047 2.8047 3.5244 1.0994 1.0994
H6 2.1990 3.0874 1.1008 2.8310 2.8310 2.6560 2.6560 1.7775 1.7775 3.8453 3.1723 3.1723 3.8453
H7 2.1990 3.0874 2.8310 1.1008 2.8310 2.6560 2.6560 3.1723 3.8453 1.7775 1.7775 3.8453 3.1723
H8 2.1990 3.0874 2.8310 2.8310 1.1008 2.6560 2.6560 3.8453 3.1723 3.1723 3.8453 1.7775 1.7775
H9 2.2045 2.5158 1.0994 2.8047 3.5244 1.7775 3.1723 3.8453 1.7783 3.8132 2.5993 3.8132 4.3776
H10 2.2045 2.5158 1.0994 3.5244 2.8047 1.7775 3.8453 3.1723 1.7783 4.3776 3.8132 2.5993 3.8132
H11 2.2045 2.5158 3.5244 1.0994 2.8047 3.8453 1.7775 3.1723 3.8132 4.3776 1.7783 3.8132 2.5993
H12 2.2045 2.5158 2.8047 1.0994 3.5244 3.1723 1.7775 3.8453 2.5993 3.8132 1.7783 4.3776 3.8132
H13 2.2045 2.5158 2.8047 3.5244 1.0994 3.1723 3.8453 1.7775 3.8132 2.5993 3.8132 4.3776 1.7783
H14 2.2045 2.5158 3.5244 2.8047 1.0994 3.8453 3.1723 1.7775 4.3776 3.8132 2.5993 3.8132 1.7783
Maximum atom distance is 4.3776Å 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 111.026 C3 C1 C5 111.026
C4 C1 C5 111.026
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 110.711 C1 C3 H9 111.228
C1 C3 H10 111.228 C1 C4 H7 110.711
C1 C4 H11 111.228 C1 C4 H12 111.228
C1 C5 H8 110.711 C1 C5 H13 111.228
C1 C5 H14 111.228 H2 C1 C3 107.868
H2 C1 C4 107.868 H2 C1 C5 107.868
H6 C3 H9 107.785 H6 C3 H10 107.785
H7 C4 H11 107.785 H7 C4 H12 107.785
H8 C5 H13 107.785 H8 C5 H14 107.785
H9 C3 H10 107.953 H11 C4 H12 107.953
H13 C5 H14 107.953

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