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Geometry for CH3CHCH3 (Isopropyl radical) 2A C2

1910171554
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 INChIKey=HNUALPPJLMYHDK-UHFFFAOYSA-N

HSEh1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0122 0.5349 0.0000   0.0000 0.5334 -0.0414
C2 -0.0122 -0.1967 1.2930   1.2930 -0.1971 -0.0014
C3 -0.0122 -0.1967 -1.2930   -1.2930 -0.1971 -0.0014
H4 0.2481 1.5978 0.0000   0.0000 1.6090 0.1602
H5 -0.7419 -1.0258 1.2900   1.2900 -1.0648 -0.6846
H6 -0.7419 -1.0258 -1.2900   -1.2900 -1.0648 -0.6846
H7 0.9744 -0.6592 1.5098   1.5098 -0.6048 1.0090
H8 -0.2470 0.4618 2.1430   2.1430 0.4476 -0.2719
H9 0.9744 -0.6592 -1.5098   -1.5098 -0.6048 1.0090
H10 -0.2470 0.4618 -2.1430   -2.1430 0.4476 -0.2719
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10
C1 1.4857 1.4857 1.0943 2.1523 2.1523 2.1630 2.1570 2.1630 2.1570
C2 1.4857 2.5860 2.2271 1.1044 2.8092 1.1109 1.1005 3.0071 3.5064
C3 1.4857 2.5860 2.2271 2.8092 1.1044 3.0071 3.5064 1.1109 1.1005
H4 1.0943 2.2271 2.2271 3.0866 3.0866 2.8109 2.4755 2.8109 2.4755
H5 2.1523 1.1044 2.8092 3.0866 2.5800 1.7687 1.7847 3.3043 3.7740
H6 2.1523 2.8092 1.1044 3.0866 2.5800 3.3043 3.7740 1.7687 1.7847
H7 2.1630 1.1109 3.0071 2.8109 1.7687 3.3043 1.7746 3.0195 4.0113
H8 2.1570 1.1005 3.5064 2.4755 1.7847 3.7740 1.7746 4.0113 4.2859
H9 2.1630 3.0071 1.1109 2.8109 3.3043 1.7687 3.0195 4.0113 1.7746
H10 2.1570 3.5064 1.1005 2.4755 3.7740 1.7847 4.0113 4.2859 1.7746
Maximum atom distance is 4.2859Å between atoms H8 and H10.
picture of Isopropyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 120.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.548 C1 C2 H7 112.012
C1 C2 H8 112.177 C1 C3 H6 111.548
C1 C3 H9 112.012 C1 C3 H10 112.177
C2 C1 H4 118.577 C3 C1 H4 118.577
H5 C2 H7 105.951 H5 C2 H8 108.077
H6 C3 H9 105.951 H6 C3 H10 108.077
H7 C2 H8 106.732 H9 C3 H10 106.732

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