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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3157 1.8778 0.0000   -0.7500 1.7502 0.0000
C2 0.0000 0.5816 0.0000   -0.1373 0.5651 0.0000
C3 1.3672 0.0793 0.0000   1.3098 0.3998 0.0000
C4 1.7552 -1.1962 0.0000   1.9879 -0.7481 0.0000
Cl5 -1.2908 -0.6059 0.0000   -1.1113 -0.8935 0.0000
H6 0.4730 2.6230 0.0000   -0.1595 2.6606 0.0000
H7 -1.3413 2.2244 0.0000   -1.8284 1.8449 0.0000
H8 2.1189 0.8668 0.0000   1.8544 1.3425 0.0000
H9 2.8087 -1.4537 0.0000   3.0724 -0.7496 0.0000
H10 1.0451 -2.0158 0.0000   1.4914 -1.7122 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3341 2.4631 3.7065 2.6683 1.0851 1.0825 2.6361 4.5673 4.1246
C2 1.3341 1.4565 2.4982 1.7539 2.0956 2.1208 2.1380 3.4685 2.7998
C3 2.4631 1.4565 1.3333 2.7449 2.6963 3.4550 1.0886 2.1043 2.1198
C4 3.7065 2.4982 1.3333 3.1027 4.0287 4.6139 2.0948 1.0845 1.0844
Cl5 2.6683 1.7539 2.7449 3.1027 3.6793 2.8307 3.7141 4.1863 2.7285
H6 1.0851 2.0956 2.6963 4.0287 3.6793 1.8576 2.4069 4.6984 4.6740
H7 1.0825 2.1208 3.4550 4.6139 2.8307 1.8576 3.7169 5.5453 4.8656
H8 2.6361 2.1380 1.0886 2.0948 3.7141 2.4069 3.7169 2.4208 3.0761
H9 4.5673 3.4685 2.1043 1.0845 4.1863 4.6984 5.5453 2.4208 1.8510
H10 4.1246 2.7998 2.1198 1.0844 2.7285 4.6740 4.8656 3.0761 1.8510
Maximum atom distance is 5.5453Å 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 123.859 C1 C2 Cl5 118.923
C2 C3 C4 127.088 C3 C2 Cl5 117.219
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 119.688 C2 C1 H7 122.359
C2 C3 H8 113.497 C3 C4 H9 120.649
C3 C4 H10 122.179 C4 C3 H8 119.415
H6 C1 H7 117.953 H9 C4 H10 117.172

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