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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

TPSSh/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3285 1.8870 0.0000   0.5405 -1.8376 0.0000
C2 0.0000 0.5867 0.0000   0.0666 -0.5829 0.0000
C3 1.3724 0.0882 0.0000   -1.3535 -0.2434 0.0000
C4 1.7608 -1.1940 0.0000   -1.8849 0.9864 0.0000
Cl5 -1.2887 -0.6168 0.0000   1.2104 0.7591 0.0000
H6 0.4578 2.6352 0.0000   -0.1557 -2.6701 0.0000
H7 -1.3564 2.2259 0.0000   1.6003 -2.0576 0.0000
H8 2.1195 0.8800 0.0000   -2.0059 -1.1149 0.0000
H9 2.8136 -1.4542 0.0000   -2.9605 1.1255 0.0000
H10 1.0447 -2.0086 0.0000   -1.2659 1.8771 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3412 2.4756 3.7226 2.6817 1.0853 1.0824 2.6470 4.5865 4.1306
C2 1.3412 1.4601 2.5043 1.7633 2.0990 2.1277 2.1397 3.4759 2.7977
C3 2.4756 1.4601 1.3398 2.7529 2.7062 3.4665 1.0886 2.1109 2.1223
C4 3.7226 2.5043 1.3398 3.1036 4.0448 4.6274 2.1048 1.0845 1.0846
Cl5 2.6817 1.7633 2.7529 3.1036 3.6913 2.8436 3.7224 4.1869 2.7170
H6 1.0853 2.0990 2.7062 4.0448 3.6913 1.8598 2.4170 4.7194 4.6808
H7 1.0824 2.1277 3.4665 4.6274 2.8436 1.8598 3.7274 5.5617 4.8680
H8 2.6470 2.1397 1.0886 2.1048 3.7224 2.4170 3.7274 2.4352 3.0821
H9 4.5865 3.4759 2.1109 1.0845 4.1869 4.7194 5.5617 2.4352 1.8538
H10 4.1306 2.7977 2.1223 1.0846 2.7170 4.6808 4.8680 3.0821 1.8538
Maximum atom distance is 5.5617Å 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 124.138 C1 C2 Cl5 118.867
C2 C3 C4 126.814 C3 C2 Cl5 116.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 119.402 C2 C1 H7 122.421
C2 C3 H8 113.374 C3 C4 H9 120.734
C3 C4 H10 121.831 C4 C3 H8 119.812
H6 C1 H7 118.176 H9 C4 H10 117.435

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