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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

B3PW91/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3581 1.9045 0.0000   -0.7329 1.7939 0.0000
C2 0.0000 0.6079 0.0000   -0.1219 0.5956 0.0000
C3 1.4041 0.1133 0.0000   1.3528 0.3926 0.0000
C4 1.7803 -1.1729 0.0000   1.9794 -0.7919 0.0000
Cl5 -1.2941 -0.6531 0.0000   -1.1369 -0.8994 0.0000
H6 0.4124 2.6839 0.0000   -0.1343 2.7121 0.0000
H7 -1.4048 2.2246 0.0000   -1.8225 1.8976 0.0000
H8 2.1540 0.9170 0.0000   1.9263 1.3304 0.0000
H9 2.8386 -1.4566 0.0000   3.0731 -0.8577 0.0000
H10 1.0429 -1.9836 0.0000   1.4196 -1.7341 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3451 2.5127 3.7474 2.7234 1.0960 1.0946 2.6993 4.6385 4.1328
C2 1.3451 1.4887 2.5181 1.8069 2.1165 2.1418 2.1761 3.5100 2.7935
C3 2.5127 1.4887 1.3401 2.8050 2.7552 3.5139 1.0992 2.1266 2.1278
C4 3.7474 2.5181 1.3401 3.1180 4.0921 4.6570 2.1230 1.0957 1.0959
Cl5 2.7234 1.8069 2.8050 3.1180 3.7480 2.8798 3.7888 4.2101 2.6892
H6 1.0960 2.1165 2.7552 4.0921 3.7480 1.8744 2.4810 4.7990 4.7098
H7 1.0946 2.1418 3.5139 4.6570 2.8798 1.8744 3.7915 5.6177 4.8683
H8 2.6993 2.1761 1.0992 2.1230 3.7888 2.4810 3.7915 2.4703 3.1061
H9 4.6385 3.5100 2.1266 1.0957 4.2101 4.7990 5.6177 2.4703 1.8714
H10 4.1328 2.7935 2.1278 1.0959 2.6892 4.7098 4.8683 3.1061 1.8714
Maximum atom distance is 5.6177Å 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 124.848 C1 C2 Cl5 118.816
C2 C3 C4 125.709 C3 C2 Cl5 116.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 119.887 C2 C1 H7 122.448
C2 C3 H8 113.612 C3 C4 H9 121.313
C3 C4 H10 121.409 C4 C3 H8 120.678
H6 C1 H7 117.665 H9 C4 H10 117.279

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