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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

mPW1PW91/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3920   0.0000 0.0000 0.3920
H2 0.0000 0.0000 1.4904   0.0000 0.0000 1.4904
C3 0.0000 1.4557 -0.0993   1.4557 -0.0000 -0.0993
C4 1.2607 -0.7279 -0.0993   -0.7279 1.2607 -0.0993
C5 -1.2607 -0.7279 -0.0993   -0.7279 -1.2607 -0.0993
H6 0.0000 1.4789 -1.1958   1.4789 -0.0000 -1.1958
H7 1.2808 -0.7394 -1.1958   -0.7394 1.2808 -1.1958
H8 -1.2808 -0.7394 -1.1958   -0.7394 -1.2808 -1.1958
H9 0.8887 1.9891 0.2556   1.9891 0.8887 0.2556
H10 -0.8887 1.9891 0.2556   1.9891 -0.8887 0.2556
H11 1.2783 -1.7642 0.2556   -1.7642 1.2783 0.2556
H12 2.1670 -0.2249 0.2556   -0.2249 2.1670 0.2556
H13 -2.1670 -0.2249 0.2556   -0.2249 -2.1670 0.2556
H14 -1.2783 -1.7642 0.2556   -1.7642 -1.2783 0.2556
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.0984 1.5364 1.5364 1.5364 2.1698 2.1698 2.1698 2.1829 2.1829 2.1829 2.1829 2.1829 2.1829
H2 1.0984 2.1555 2.1555 2.1555 3.0664 3.0664 3.0664 2.5042 2.5042 2.5042 2.5042 2.5042 2.5042
C3 1.5364 2.1555 2.5214 2.5214 1.0967 2.7679 2.7679 1.0956 1.0956 3.4826 2.7652 2.7652 3.4826
C4 1.5364 2.1555 2.5214 2.5214 2.7679 1.0967 2.7679 2.7652 3.4826 1.0956 1.0956 3.4826 2.7652
C5 1.5364 2.1555 2.5214 2.5214 2.7679 2.7679 1.0967 3.4826 2.7652 2.7652 3.4826 1.0956 1.0956
H6 2.1698 3.0664 1.0967 2.7679 2.7679 2.5615 2.5615 1.7767 1.7767 3.7760 3.1153 3.1153 3.7760
H7 2.1698 3.0664 2.7679 1.0967 2.7679 2.5615 2.5615 3.1153 3.7760 1.7767 1.7767 3.7760 3.1153
H8 2.1698 3.0664 2.7679 2.7679 1.0967 2.5615 2.5615 3.7760 3.1153 3.1153 3.7760 1.7767 1.7767
H9 2.1829 2.5042 1.0956 2.7652 3.4826 1.7767 3.1153 3.7760 1.7775 3.7735 2.5566 3.7735 4.3340
H10 2.1829 2.5042 1.0956 3.4826 2.7652 1.7767 3.7760 3.1153 1.7775 4.3340 3.7735 2.5566 3.7735
H11 2.1829 2.5042 3.4826 1.0956 2.7652 3.7760 1.7767 3.1153 3.7735 4.3340 1.7775 3.7735 2.5566
H12 2.1829 2.5042 2.7652 1.0956 3.4826 3.1153 1.7767 3.7760 2.5566 3.7735 1.7775 4.3340 3.7735
H13 2.1829 2.5042 2.7652 3.4826 1.0956 3.1153 3.7760 1.7767 3.7735 2.5566 3.7735 4.3340 1.7775
H14 2.1829 2.5042 3.4826 2.7652 1.0956 3.7760 3.1153 1.7767 4.3340 3.7735 2.5566 3.7735 1.7775
Maximum atom distance is 4.3340Å 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 110.280 C3 C1 C5 110.280
C4 C1 C5 110.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 109.860 C1 C3 H9 110.960
C1 C3 H10 110.960 C1 C4 H7 109.860
C1 C4 H11 110.960 C1 C4 H12 110.960
C1 C5 H8 109.860 C1 C5 H13 110.960
C1 C5 H14 110.960 H2 C1 C3 108.650
H2 C1 C4 108.650 H2 C1 C5 108.650
H6 C3 H9 108.276 H6 C3 H10 108.276
H7 C4 H11 108.276 H7 C4 H12 108.276
H8 C5 H13 108.276 H8 C5 H14 108.276
H9 C3 H10 108.423 H11 C4 H12 108.423
H13 C5 H14 108.423

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