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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

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3585 -1.4312 0.0000   -1.9712 0.0911 0.0000
C2 0.1511 -0.7477 0.0000   -0.6644 -0.3749 0.0000
C3 0.0000 0.6356 0.0000   0.4807 0.4158 0.0000
C4 -1.3161 1.3507 0.0000   1.8825 -0.1117 0.0000
H5 2.3084 -0.8997 0.0000   -2.1907 1.1573 0.0000
H6 1.3945 -2.5167 0.0000   -2.8157 -0.5918 0.0000
H7 -0.7650 -1.3457 0.0000   -0.5173 -1.4589 0.0000
H8 0.9010 1.2531 0.0000   0.3583 1.5012 0.0000
H9 -2.1599 0.6502 0.0000   1.9048 -1.2082 0.0000
H10 -1.4202 2.0071 0.8792   2.4471 0.2390 0.8792
H11 -1.4202 2.0071 -0.8792   2.4471 0.2390 -0.8792
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
C1 1.3875 2.4733 3.8591 1.0885 1.0861 2.1252 2.7231 4.0880 4.5074 4.5074
C2 1.3875 1.3916 2.5605 2.1627 2.1622 1.0940 2.1368 2.7009 3.2911 3.2911
C3 2.4733 1.3916 1.4978 2.7724 3.4470 2.1239 1.0923 2.1599 2.1613 2.1613
C4 3.8591 2.5605 1.4978 4.2663 4.7227 2.7522 2.2192 1.0967 1.1022 1.1022
H5 1.0885 2.1627 2.7724 4.2663 1.8574 3.1056 2.5721 4.7295 4.8089 4.8089
H6 1.0861 2.1622 3.4470 4.7227 1.8574 2.4565 3.8020 4.7605 5.4000 5.4000
H7 2.1252 1.0940 2.1239 2.7522 3.1056 2.4565 3.0870 2.4351 3.5276 3.5276
H8 2.7231 2.1368 1.0923 2.2192 2.5721 3.8020 3.0870 3.1197 2.5942 2.5942
H9 4.0880 2.7009 2.1599 1.0967 4.7295 4.7605 2.4351 3.1197 1.7780 1.7780
H10 4.5074 3.2911 2.1613 1.1022 4.8089 5.4000 3.5276 2.5942 1.7780 1.7585
H11 4.5074 3.2911 2.1613 1.1022 4.8089 5.4000 3.5276 2.5942 1.7780 1.7585
Maximum atom distance is 5.4000Å 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 125.748 C2 C3 C4 124.753
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 117.350 C2 C1 H5 121.256
C2 C1 H6 121.412 C2 C3 H8 118.192
C3 C2 H7 116.902 C3 C4 H9 111.783
C3 C4 H10 111.555 C3 C4 H11 111.555
C4 C3 H8 117.055 H5 C1 H6 117.333
H9 C4 H10 107.918 H9 C4 H11 107.918
H10 C4 H11 105.832

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