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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4508 0.0000   0.0398 -0.4490 0.0000
C2 0.9162 -0.5022 0.0000   -0.9570 0.4193 0.0000
C3 2.3890 -0.2247 0.0000   -2.3995 0.0127 0.0000
Cl4 -1.7050 0.1277 0.0000   1.7097 0.0235 0.0000
H5 0.2294 1.5053 0.0000   -0.0955 -1.5197 0.0000
H6 0.6032 -1.5392 0.0000   -0.7369 1.4799 0.0000
H7 2.5931 0.8452 0.0000   -2.5082 -1.0711 0.0000
H8 2.8643 -0.6629 0.8788   -2.9117 0.4072 0.8788
H9 2.8643 -0.6629 -0.8788   -2.9117 0.4072 -0.8788
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9
C1 1.3220 2.4827 1.7354 1.0792 2.0794 2.6229 3.1964 3.1964
C2 1.3220 1.4987 2.6959 2.1218 1.0832 2.1511 2.1432 2.1432
C3 2.4827 1.4987 4.1092 2.7671 2.2174 1.0892 1.0910 1.0910
Cl4 1.7354 2.6959 4.1092 2.3749 2.8472 4.3576 4.7198 4.7198
H5 1.0792 2.1218 2.7671 2.3749 3.0674 2.4541 3.5236 3.5236
H6 2.0794 1.0832 2.2174 2.8472 3.0674 3.1056 2.5793 2.5793
H7 2.6229 2.1511 1.0892 4.3576 2.4541 3.1056 1.7664 1.7664
H8 3.1964 2.1432 1.0910 4.7198 3.5236 2.5793 1.7664 1.7576
H9 3.1964 2.1432 1.0910 4.7198 3.5236 2.5793 1.7664 1.7576
Maximum atom distance is 4.7198Å 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 123.200 C2 C1 Cl4 123.142
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.333 C2 C1 H5 123.853
C2 C3 H7 111.471 C2 C3 H8 110.716
C2 C3 H9 110.716 C3 C2 H6 117.467
Cl4 C1 H5 113.005 H7 C3 H8 108.237
H7 C3 H9 108.237 H8 C3 H9 107.320

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