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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

B3LYPultrafine/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0085 0.5357 0.0000   0.0247 -0.5352 -0.0085
C2 -0.0085 -0.1973 1.2934   1.2830 0.2568 -0.0085
C3 -0.0085 -0.1973 -1.2934   -1.3012 0.1374 -0.0085
H4 0.1712 1.6027 0.0000   0.0740 -1.6010 0.1712
H5 -0.7831 -0.9716 1.3174   1.2712 1.0314 -0.7831
H6 -0.7831 -0.9716 -1.3174   -1.3609 0.9098 -0.7831
H7 0.9438 -0.7204 1.4697   1.4348 0.7874 0.9438
H8 -0.1696 0.4672 2.1423   2.1615 -0.3679 -0.1696
H9 0.9438 -0.7204 -1.4697   -1.5013 0.6518 0.9438
H10 -0.1696 0.4672 -2.1423   -2.1184 -0.5656 -0.1696
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10
C1 1.4867 1.4867 1.0820 2.1466 2.1466 2.1551 2.1494 2.1551 2.1494
C2 1.4867 2.5869 2.2238 1.0955 2.8313 1.1007 1.0900 2.9691 3.5031
C3 1.4867 2.5869 2.2238 2.8313 1.0955 2.9691 3.5031 1.1007 1.0900
H4 1.0820 2.2238 2.2238 3.0452 3.0452 2.8554 2.4484 2.8554 2.4484
H5 2.1466 1.0955 2.8313 3.0452 2.6349 1.7518 1.7683 3.2884 3.7969
H6 2.1466 2.8313 1.0955 3.0452 2.6349 3.2884 3.7969 1.7518 1.7683
H7 2.1551 1.1007 2.9691 2.8554 1.7518 3.2884 1.7614 2.9393 3.9618
H8 2.1494 1.0900 3.5031 2.4484 1.7683 3.7969 1.7614 3.9618 4.2845
H9 2.1551 2.9691 1.1007 2.8554 3.2884 1.7518 2.9393 3.9618 1.7614
H10 2.1494 3.5031 1.0900 2.4484 3.7969 1.7683 3.9618 4.2845 1.7614
Maximum atom distance is 4.2845Å 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 120.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.564 C1 C2 H7 111.936
C1 C2 H8 112.142 C1 C3 H6 111.564
C1 C3 H9 111.936 C1 C3 H10 112.142
C2 C1 H4 119.091 C3 C1 H4 119.091
H5 C2 H7 105.806 H5 C2 H8 108.022
H6 C3 H9 105.806 H6 C3 H10 108.022
H7 C2 H8 107.033 H9 C3 H10 107.033

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