return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CHCHCH2 (methylallyl radical) 2A" CS

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

CCD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3618 -1.4008 0.0000   -0.1493 1.9479 0.0000
C2 0.1506 -0.7415 0.0000   -0.4563 0.6036 0.0000
C3 0.0000 0.6273 0.0000   0.4703 -0.4151 0.0000
C4 -1.3206 1.3277 0.0000   0.1217 -1.8686 0.0000
H5 2.2930 -0.8512 0.0000   0.8789 2.2825 0.0000
H6 1.4138 -2.4788 0.0000   -0.9231 2.7002 0.0000
H7 -0.7527 -1.3434 0.0000   -1.5053 0.3245 0.0000
H8 0.8933 1.2420 0.0000   1.5223 -0.1520 0.0000
H9 -2.1445 0.6142 0.0000   -0.9585 -2.0143 0.0000
H10 -1.4269 1.9706 0.8776   0.5334 -2.3738 0.8776
H11 -1.4269 1.9706 -0.8776   0.5334 -2.3738 -0.8776
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
C1 1.3790 2.4429 3.8262 1.0813 1.0792 2.1153 2.6840 4.0440 4.4624 4.4624
C2 1.3790 1.3770 2.5388 2.1451 2.1480 1.0855 2.1179 2.6656 3.2579 3.2579
C3 2.4429 1.3770 1.4948 2.7283 3.4127 2.1095 1.0843 2.1446 2.1472 2.1472
C4 3.8262 2.5388 1.4948 4.2196 4.6868 2.7307 2.2155 1.0899 1.0931 1.0931
H5 1.0813 2.1451 2.7283 4.2196 1.8498 3.0852 2.5181 4.6732 4.7508 4.7508
H6 1.0792 2.1480 3.4127 4.6868 1.8498 2.4461 3.7570 4.7147 5.3513 5.3513
H7 2.1153 1.0855 2.1095 2.7307 3.0852 2.4461 3.0649 2.4019 3.4939 3.4939
H8 2.6840 2.1179 1.0843 2.2155 2.5181 3.7570 3.0649 3.1020 2.5854 2.5854
H9 4.0440 2.6656 2.1446 1.0899 4.6732 4.7147 2.4019 3.1020 1.7678 1.7678
H10 4.4624 3.2579 2.1472 1.0931 4.7508 5.3513 3.4939 2.5854 1.7678 1.7552
H11 4.4624 3.2579 2.1472 1.0931 4.7508 5.3513 3.4939 2.5854 1.7678 1.7552
Maximum atom distance is 5.3513Å 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 124.846 C2 C3 C4 124.220
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 117.761 C2 C1 H5 120.885
C2 C1 H6 121.331 C2 C3 H8 118.254
C3 C2 H7 117.393 C3 C4 H9 111.171
C3 C4 H10 111.194 C3 C4 H11 111.194
C4 C3 H8 117.526 H5 C1 H6 117.784
H9 C4 H10 108.151 H9 C4 H11 108.151
H10 C4 H11 106.804

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