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Geometry for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-) 1A' CS

1910171554
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 INChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N

B2PLYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3084 1.8887 0.0000   -0.7551 1.7585 0.0000
C2 0.0000 0.5827 0.0000   -0.1406 0.5655 0.0000
C3 1.3718 0.0768 0.0000   1.3127 0.4056 0.0000
C4 1.7537 -1.2092 0.0000   1.9937 -0.7502 0.0000
Cl5 -1.2956 -0.6040 0.0000   -1.1116 -0.8988 0.0000
H6 0.4872 2.6235 0.0000   -0.1604 2.6635 0.0000
H7 -1.3306 2.2391 0.0000   -1.8317 1.8517 0.0000
H8 2.1252 0.8595 0.0000   1.8549 1.3469 0.0000
H9 2.8043 -1.4688 0.0000   3.0759 -0.7486 0.0000
H10 1.0369 -2.0197 0.0000   1.4937 -1.7097 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3420 2.4711 3.7215 2.6811 1.0829 1.0806 2.6423 4.5784 4.1335
C2 1.3420 1.4621 2.5073 1.7569 2.0981 2.1246 2.1431 3.4746 2.8014
C3 2.4711 1.4621 1.3415 2.7529 2.6959 3.4610 1.0863 2.1073 2.1231
C4 3.7215 2.5073 1.3415 3.1089 4.0365 4.6264 2.1017 1.0821 1.0820
Cl5 2.6811 1.7569 2.7529 3.1089 3.6871 2.8432 3.7207 4.1901 2.7286
H6 1.0829 2.0981 2.6959 4.0365 3.6871 1.8580 2.4072 4.7027 4.6756
H7 1.0806 2.1246 3.4610 4.6264 2.8432 1.8580 3.7210 5.5539 4.8726
H8 2.6423 2.1431 1.0863 2.1017 3.7207 2.4072 3.7210 2.4253 3.0779
H9 4.5784 3.4746 2.1073 1.0821 4.1901 4.7027 5.5539 2.4253 1.8512
H10 4.1335 2.8014 2.1231 1.0820 2.7286 4.6756 4.8726 3.0779 1.8512
Maximum atom distance is 5.5539Å between atoms H7 and H9.
picture of 1,3-Butadiene, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.530 C1 C2 Cl5 119.201
C2 C3 C4 126.786 C3 C2 Cl5 117.269
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 119.437 C2 C1 H7 122.202
C2 C3 H8 113.663 C3 C4 H9 120.422
C3 C4 H10 121.969 C4 C3 H8 119.551
H6 C1 H7 118.360 H9 C4 H10 117.609

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