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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

G3MP2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.2990 1.8858 0.0000
C2 0.0000 0.5779 0.0000
C3 1.3689 0.0711 0.0000
C4 1.7375 -1.2175 0.0000
Cl5 -1.2913 -0.5943 0.0000
H6 0.5006 2.6189 0.0000
H7 -1.3212 2.2431 0.0000
H8 2.1303 0.8495 0.0000
H9 2.7867 -1.4901 0.0000
H10 1.0123 -2.0228 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3416 2.4647 3.7119 2.6712 1.0848 1.0828 2.6411 4.5736 4.1227
C2 1.3416 1.4597 2.4985 1.7440 2.1014 2.1257 2.1475 3.4702 2.7908
C3 2.4647 1.4597 1.3403 2.7421 2.6916 3.4575 1.0889 2.1089 2.1241
C4 3.7119 2.4985 1.3403 3.0922 4.0308 4.6186 2.1040 1.0840 1.0837
Cl5 2.6712 1.7440 2.7421 3.0922 3.6790 2.8375 3.7137 4.1752 2.7106
H6 1.0848 2.1014 2.6916 4.0308 3.6790 1.8601 2.4055 4.7021 4.6698
H7 1.0828 2.1257 3.4575 4.6186 2.8375 1.8601 3.7222 5.5508 4.8624
H8 2.6411 2.1475 1.0889 2.1040 3.7137 2.4055 3.7222 2.4299 3.0822
H9 4.5736 3.4702 2.1089 1.0840 4.1752 4.7021 5.5508 2.4299 1.8527
H10 4.1227 2.7908 2.1241 1.0837 2.7106 4.6698 4.8624 3.0822 1.8527
Maximum atom distance is 5.5508Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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