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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

B3LYP/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4764 0.0000   0.0213 -0.4759 0.0000
C2 0.9835 -0.4356 0.0000   -1.0020 0.3912 0.0000
C3 2.4531 -0.0733 0.0000   -2.4540 -0.0366 0.0000
Cl4 -1.7642 0.0062 0.0000   1.7627 0.0727 0.0000
H5 0.1273 1.5525 0.0000   -0.0577 -1.5566 0.0000
H6 0.7310 -1.4955 0.0000   -0.7972 1.4613 0.0000
H7 2.6054 1.0121 0.0000   -2.5575 -1.1277 0.0000
H8 2.9541 -0.4900 0.8847   -2.9730 0.3573 0.8847
H9 2.9541 -0.4900 -0.8847   -2.9730 0.3573 -0.8847
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9
C1 1.3413 2.5140 1.8258 1.0836 2.1031 2.6599 3.2316 3.2316
C2 1.3413 1.5136 2.7830 2.1646 1.0896 2.1740 2.1607 2.1607
C3 2.5140 1.5136 4.2181 2.8377 2.2335 1.0960 1.0988 1.0988
Cl4 1.8258 2.7830 4.2181 2.4431 2.9122 4.4839 4.8261 4.8261
H5 1.0836 2.1646 2.8377 2.4431 3.1072 2.5363 3.5979 3.5979
H6 2.1031 1.0896 2.2335 2.9122 3.1072 3.1308 2.5954 2.5954
H7 2.6599 2.1740 1.0960 4.4839 2.5363 3.1308 1.7778 1.7778
H8 3.2316 2.1607 1.0988 4.8261 3.5979 2.5954 1.7778 1.7694
H9 3.2316 2.1607 1.0988 4.8261 3.5979 2.5954 1.7778 1.7694
Maximum atom distance is 4.8261Å 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 123.310 C2 C1 Cl4 122.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.439 C2 C1 H5 126.095
C2 C3 H7 111.835 C2 C3 H8 110.602
C2 C3 H9 110.602 C3 C2 H6 117.251
Cl4 C1 H5 111.669 H7 C3 H8 108.195
H7 C3 H9 108.195 H8 C3 H9 107.254

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