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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

PBE1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3556 -1.4206 0.0000   -0.1839 1.9550 0.0000
C2 0.1455 -0.7464 0.0000   -0.4682 0.5992 0.0000
C3 0.0000 0.6333 0.0000   0.4782 -0.4152 0.0000
C4 -1.3102 1.3431 0.0000   0.1552 -1.8699 0.0000
H5 2.2982 -0.8799 0.0000   0.8423 2.3123 0.0000
H6 1.3989 -2.5042 0.0000   -0.9738 2.6981 0.0000
H7 -0.7676 -1.3444 0.0000   -1.5184 0.3018 0.0000
H8 0.9019 1.2458 0.0000   1.5320 -0.1357 0.0000
H9 -2.1483 0.6394 0.0000   -0.9256 -2.0414 0.0000
H10 -1.4144 1.9932 0.8791   0.5778 -2.3747 0.8791
H11 -1.4144 1.9932 -0.8791   0.5778 -2.3747 -0.8791
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
C1 1.3852 2.4609 3.8398 1.0867 1.0845 2.1245 2.7047 4.0646 4.4832 4.4832
C2 1.3852 1.3874 2.5466 2.1569 2.1589 1.0914 2.1310 2.6800 3.2728 3.2728
C3 2.4609 1.3874 1.4901 2.7517 3.4352 2.1214 1.0902 2.1483 2.1500 2.1500
C4 3.8398 2.5466 1.4901 4.2382 4.7054 2.7417 2.2142 1.0944 1.0982 1.0982
H5 1.0867 2.1569 2.7517 4.2382 1.8567 3.1008 2.5433 4.6990 4.7761 4.7761
H6 1.0845 2.1589 3.4352 4.7054 1.8567 2.4574 3.7828 4.7397 5.3771 5.3771
H7 2.1245 1.0914 2.1214 2.7417 3.1008 2.4574 3.0816 2.4170 3.5114 3.5114
H8 2.7047 2.1310 1.0902 2.2142 2.5433 3.7828 3.0816 3.1099 2.5878 2.5878
H9 4.0646 2.6800 2.1483 1.0944 4.6990 4.7397 2.4170 3.1099 1.7731 1.7731
H10 4.4832 3.2728 2.1500 1.0982 4.7761 5.3771 3.5114 2.5878 1.7731 1.7581
H11 4.4832 3.2728 2.1500 1.0982 4.7761 5.3771 3.5114 2.5878 1.7731 1.7581
Maximum atom distance is 5.3771Å 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 125.142 C2 C3 C4 124.468
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 117.656 C2 C1 H5 121.041
C2 C1 H6 121.411 C2 C3 H8 118.159
C3 C2 H7 117.202 C3 C4 H9 111.536
C3 C4 H10 111.430 C3 C4 H11 111.430
C4 C3 H8 117.373 H5 C1 H6 117.549
H9 C4 H10 107.933 H9 C4 H11 107.933
H10 C4 H11 106.342

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