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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

B1B95/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2997 1.8711 0.0000   -0.7676 1.7325 0.0000
C2 0.0000 0.5773 0.0000   -0.1474 0.5581 0.0000
C3 1.3596 0.0686 0.0000   1.2970 0.4136 0.0000
C4 1.7221 -1.2075 0.0000   1.9734 -0.7276 0.0000
Cl5 -1.2790 -0.5905 0.0000   -1.0858 -0.8976 0.0000
H6 0.4981 2.5987 0.0000   -0.1822 2.6398 0.0000
H7 -1.3176 2.2238 0.0000   -1.8419 1.8135 0.0000
H8 2.1149 0.8448 0.0000   1.8290 1.3570 0.0000
H9 2.7650 -1.4841 0.0000   3.0523 -0.7286 0.0000
H10 0.9912 -2.0018 0.0000   1.4696 -1.6822 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3281 2.4500 3.6831 2.6493 1.0797 1.0773 2.6237 4.5442 4.0824
C2 1.3281 1.4517 2.4801 1.7320 2.0819 2.1088 2.1318 3.4488 2.7630
C3 2.4500 1.4517 1.3266 2.7197 2.6728 3.4369 1.0830 2.0943 2.1029
C4 3.6831 2.4801 1.3266 3.0639 3.9982 4.5840 2.0896 1.0790 1.0794
Cl5 2.6493 1.7320 2.7197 3.0639 3.6509 2.8145 3.6850 4.1416 2.6732
H6 1.0797 2.0819 2.6728 3.9982 3.6509 1.8540 2.3855 4.6699 4.6269
H7 1.0773 2.1088 3.4369 4.5840 2.8145 1.8540 3.6991 5.5150 4.8152
H8 2.6237 2.1318 1.0830 2.0896 3.6850 2.3855 3.6991 2.4179 3.0604
H9 4.5442 3.4488 2.0943 1.0790 4.1416 4.6699 5.5150 2.4179 1.8478
H10 4.0824 2.7630 2.1029 1.0794 2.6732 4.6269 4.8152 3.0604 1.8478
Maximum atom distance is 5.5150Å 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 123.553 C1 C2 Cl5 119.356
C2 C3 C4 126.368 C3 C2 Cl5 117.091
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 119.327 C2 C1 H7 122.149
C2 C3 H8 113.706 C3 C4 H9 120.706
C3 C4 H10 121.527 C4 C3 H8 119.927
H6 C1 H7 118.524 H9 C4 H10 117.767

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