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Geometry for CH3CHCHCH2 (methylallyl radical) 2A" CS

1910171554
InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3 INChIKey=CRPTXKKKIGGDBX-UHFFFAOYSA-N

CCSD=FULL/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3655 -1.4062 0.0000   -0.1565 1.9539 0.0000
C2 0.1482 -0.7457 0.0000   -0.4628 0.6032 0.0000
C3 0.0000 0.6314 0.0000   0.4747 -0.4164 0.0000
C4 -1.3219 1.3328 0.0000   0.1300 -1.8727 0.0000
H5 2.2979 -0.8566 0.0000   0.8716 2.2922 0.0000
H6 1.4198 -2.4851 0.0000   -0.9316 2.7062 0.0000
H7 -0.7559 -1.3488 0.0000   -1.5124 0.3214 0.0000
H8 0.8936 1.2484 0.0000   1.5277 -0.1516 0.0000
H9 -2.1465 0.6185 0.0000   -0.9508 -2.0214 0.0000
H10 -1.4300 1.9749 0.8791   0.5414 -2.3774 0.8791
H11 -1.4300 1.9749 -0.8791   0.5414 -2.3774 -0.8791
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
C1 1.3850 2.4529 3.8373 1.0823 1.0802 2.1222 2.6962 4.0539 4.4744 4.4744
C2 1.3850 1.3851 2.5458 2.1525 2.1547 1.0868 2.1288 2.6696 3.2658 3.2658
C3 2.4529 1.3851 1.4964 2.7376 3.4247 2.1196 1.0859 2.1466 2.1500 2.1500
C4 3.8373 2.5458 1.4964 4.2304 4.7004 2.7407 2.2171 1.0910 1.0940 1.0940
H5 1.0823 2.1525 2.7376 4.2304 1.8502 3.0932 2.5304 4.6828 4.7631 4.7631
H6 1.0802 2.1547 3.4247 4.7004 1.8502 2.4546 3.7704 4.7277 5.3653 5.3653
H7 2.1222 1.0868 2.1196 2.7407 3.0932 2.4546 3.0767 2.4092 3.5034 3.5034
H8 2.6962 2.1288 1.0859 2.2171 2.5304 3.7704 3.0767 3.1047 2.5884 2.5884
H9 4.0539 2.6696 2.1466 1.0910 4.6828 4.7277 2.4092 3.1047 1.7680 1.7680
H10 4.4744 3.2658 2.1500 1.0940 4.7631 5.3653 3.5034 2.5884 1.7680 1.7582
H11 4.4744 3.2658 2.1500 1.0940 4.7631 5.3653 3.5034 2.5884 1.7680 1.7582
Maximum atom distance is 5.3653Å between atoms H6 and H10.
picture of methylallyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.628 C2 C3 C4 124.091
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 117.808 C2 C1 H5 120.994
C2 C1 H6 121.366 C2 C3 H8 118.478
C3 C2 H7 117.563 C3 C4 H9 111.152
C3 C4 H10 111.249 C3 C4 H11 111.249
C4 C3 H8 117.431 H5 C1 H6 117.640
H9 C4 H10 108.034 H9 C4 H11 108.034
H10 C4 H11 106.944

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