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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

HF/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3041 1.8667 0.0000   -0.7045 1.7552 0.0000
C2 0.0000 0.5859 0.0000   -0.1280 0.5717 0.0000
C3 1.3771 0.0761 0.0000   1.3272 0.3751 0.0000
C4 1.7467 -1.1889 0.0000   1.9642 -0.7786 0.0000
Cl5 -1.2953 -0.6035 0.0000   -1.1322 -0.8719 0.0000
H6 0.4731 2.6059 0.0000   -0.1076 2.6463 0.0000
H7 -1.3165 2.2136 0.0000   -1.7683 1.8726 0.0000
H8 2.1204 0.8523 0.0000   1.8830 1.2949 0.0000
H9 2.7851 -1.4562 0.0000   3.0359 -0.8126 0.0000
H10 1.0401 -1.9939 0.0000   1.4506 -1.7186 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3164 2.4561 3.6800 2.6616 1.0727 1.0702 2.6281 4.5370 4.0879
C2 1.3164 1.4684 2.4901 1.7585 2.0747 2.0935 2.1371 3.4535 2.7816
C3 2.4561 1.4684 1.3179 2.7575 2.6865 3.4387 1.0747 2.0810 2.0972
C4 3.6800 2.4901 1.3179 3.0978 4.0028 4.5782 2.0751 1.0723 1.0711
Cl5 2.6616 1.7585 2.7575 3.0978 3.6644 2.8172 3.7130 4.1685 2.7180
H6 1.0727 2.0747 2.6865 4.0028 3.6644 1.8321 2.4059 4.6740 4.6347
H7 1.0702 2.0935 3.4387 4.5782 2.8172 1.8321 3.6966 5.5037 4.8226
H8 2.6281 2.1371 1.0747 2.0751 3.7130 2.4059 3.6966 2.4023 3.0444
H9 4.5370 3.4535 2.0810 1.0723 4.1685 4.6740 5.5037 2.4023 1.8259
H10 4.0879 2.7816 2.0972 1.0711 2.7180 4.6347 4.8226 3.0444 1.8259
Maximum atom distance is 5.5037Å 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 123.671 C1 C2 Cl5 119.203
C2 C3 C4 126.602 C3 C2 Cl5 117.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 120.210 C2 C1 H7 122.274
C2 C3 H8 113.443 C3 C4 H9 120.725
C3 C4 H10 122.439 C4 C3 H8 119.954
H6 C1 H7 117.517 H9 C4 H10 116.836

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