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Geometry for C3H5Cl (1-chloro-1-propene(E)) 1A' CS

1910171554
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ INChIKey=OWXJKYNZGFSVRC-NSCUHMNNSA-N

LSDA/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4481 0.0000   0.0551 -0.4447 0.0000
C2 0.9173 -0.5070 0.0000   -0.9727 0.3903 0.0000
C3 2.3691 -0.2346 0.0000   -2.3800 -0.0586 0.0000
Cl4 -1.6971 0.1358 0.0000   1.7009 0.0740 0.0000
H5 0.2361 1.5166 0.0000   -0.0477 -1.5341 0.0000
H6 0.5869 -1.5538 0.0000   -0.7736 1.4698 0.0000
H7 2.5860 0.8451 0.0000   -2.4624 -1.1568 0.0000
H8 2.8613 -0.6777 0.8832   -2.9229 0.3205 0.8832
H9 2.8613 -0.6777 -0.8832   -2.9229 0.3205 -0.8832
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9
C1 1.3242 2.4656 1.7256 1.0943 2.0861 2.6163 3.1991 3.1991
C2 1.3242 1.4772 2.6922 2.1351 1.0977 2.1477 2.1420 2.1420
C3 2.4656 1.4772 4.0830 2.7598 2.2173 1.1013 1.1039 1.1039
Cl4 1.7256 2.6922 4.0830 2.3756 2.8410 4.3414 4.7138 4.7138
H5 1.0943 2.1351 2.7598 2.3756 3.0903 2.4440 3.5336 3.5336
H6 2.0861 1.0977 2.2173 2.8410 3.0903 3.1227 2.5924 2.5924
H7 2.6163 2.1477 1.1013 4.3414 2.4440 3.1227 1.7817 1.7817
H8 3.1991 2.1420 1.1039 4.7138 3.5336 2.5924 1.7817 1.7664
H9 3.1991 2.1420 1.1039 4.7138 3.5336 2.5924 1.7817 1.7664
Maximum atom distance is 4.7138Å between atoms Cl4 and H8.
picture of 1-chloro-1-propene(E)
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.222 C2 C1 Cl4 123.418
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.640 C2 C1 H5 123.696
C2 C3 H7 111.980 C2 C3 H8 111.359
C2 C3 H9 111.359 C3 C2 H6 118.139
Cl4 C1 H5 112.886 H7 C3 H8 107.800
H7 C3 H9 107.800 H8 C3 H9 106.278

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