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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3580 -1.4337 0.0000   -0.1911 1.9655 0.0000
C2 0.1469 -0.7500 0.0000   -0.4696 0.6029 0.0000
C3 0.0000 0.6374 0.0000   0.4811 -0.4182 0.0000
C4 -1.3122 1.3532 0.0000   0.1604 -1.8781 0.0000
H5 2.3121 -0.8963 0.0000   0.8404 2.3330 0.0000
H6 1.3989 -2.5256 0.0000   -0.9884 2.7127 0.0000
H7 -0.7767 -1.3483 0.0000   -1.5271 0.2984 0.0000
H8 0.9095 1.2542 0.0000   1.5432 -0.1364 0.0000
H9 -2.1613 0.6486 0.0000   -0.9284 -2.0567 0.0000
H10 -1.4194 2.0129 0.8842   0.5880 -2.3918 0.8842
H11 -1.4194 2.0129 -0.8842   0.5880 -2.3918 -0.8842
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
C1 1.3908 2.4766 3.8596 1.0951 1.0927 2.1364 2.7250 4.0892 4.5139 4.5139
C2 1.3908 1.3951 2.5597 2.1702 2.1726 1.1005 2.1443 2.6989 3.2968 3.2968
C3 2.4766 1.3951 1.4947 2.7746 3.4585 2.1322 1.0989 2.1613 2.1653 2.1653
C4 3.8596 2.5597 1.4947 4.2657 4.7323 2.7541 2.2238 1.1034 1.1084 1.1084
H5 1.0951 2.1702 2.7746 4.2657 1.8678 3.1217 2.5675 4.7327 4.8135 4.8135
H6 1.0927 2.1726 3.4585 4.7323 1.8678 2.4736 3.8113 4.7697 5.4150 5.4150
H7 2.1364 1.1005 2.1322 2.7541 3.1217 2.4736 3.1009 2.4300 3.5345 3.5345
H8 2.7250 2.1443 1.0989 2.2238 2.5675 3.8113 3.1009 3.1299 2.6040 2.6040
H9 4.0892 2.6989 2.1613 1.1034 4.7327 4.7697 2.4300 3.1299 1.7870 1.7870
H10 4.5139 3.2968 2.1653 1.1084 4.8135 5.4150 3.5345 2.6040 1.7870 1.7683
H11 4.5139 3.2968 2.1653 1.1084 4.8135 5.4150 3.5345 2.6040 1.7870 1.7683
Maximum atom distance is 5.4150Å 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 125.493 C2 C3 C4 124.657
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 117.614 C2 C1 H5 121.164
C2 C1 H6 121.592 C2 C3 H8 118.099
C3 C2 H7 116.894 C3 C4 H9 111.704
C3 C4 H10 111.713 C3 C4 H11 111.713
C4 C3 H8 117.245 H5 C1 H6 117.244
H9 C4 H10 107.797 H9 C4 H11 107.797
H10 C4 H11 105.824

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