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Geometry for CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-) 1A' CS

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2- INChIKey=YTKRILODNOEEPX-IHWYPQMZSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2731 2.2150 0.0000   2.4931 -0.5581 0.0000
Cl2 -1.8028 0.0168 0.0000   -1.2058 -1.3403 0.0000
C3 0.7692 -1.9836 0.0000   -0.9425 1.9073 0.0000
C4 0.2005 1.9836 0.0000   1.5978 -1.1925 0.0000
H5 -0.2579 2.4419 0.8857   1.6259 -1.8401 0.8857
H6 -0.2579 2.4419 -0.8857   1.6259 -1.8401 -0.8857
C7 0.0000 0.4828 0.0000   0.3559 -0.3262 0.0000
C8 0.9489 -0.4786 0.0000   0.2883 1.0229 0.0000
H9 1.9790 -0.1105 0.0000   1.2558 1.5336 0.0000
H10 -0.2870 -2.2653 0.0000   -1.8639 1.3190 0.0000
H11 1.2480 -2.4288 -0.8843   -0.9472 2.5611 -0.8843
H12 1.2480 -2.4288 0.8843   -0.9472 2.5611 0.8843
Atom - Atom Distances (Å)
  H1 Cl2 C3 C4 H5 H6 C7 C8 H9 H10 H11 H12
H1 3.7807 4.2287 1.0972 1.7832 1.7832 2.1497 2.7130 2.4303 4.7441 4.7273 4.7273
Cl2 3.7807 3.2583 2.8075 3.0088 3.0088 1.8621 2.7960 3.7840 2.7396 4.0088 4.0088
C3 4.2287 3.2583 4.0077 4.6287 4.6287 2.5835 1.5156 2.2298 1.0931 1.0998 1.0998
C4 1.0972 2.8075 4.0077 1.0976 1.0976 1.5142 2.5735 2.7475 4.2768 4.6205 4.6205
H5 1.7832 3.0088 4.6287 1.0976 1.7714 2.1655 3.2819 3.5076 4.7899 5.3967 5.0982
H6 1.7832 3.0088 4.6287 1.0976 1.7714 2.1655 3.2819 3.5076 4.7899 5.0982 5.3967
C7 2.1497 1.8621 2.5835 1.5142 2.1655 2.1655 1.3508 2.0661 2.7630 3.2889 3.2889
C8 2.7130 2.7960 1.5156 2.5735 3.2819 3.2819 1.3508 1.0939 2.1725 2.1621 2.1621
H9 2.4303 3.7840 2.2298 2.7475 3.5076 3.5076 2.0661 1.0939 3.1270 2.5867 2.5867
H10 4.7441 2.7396 1.0931 4.2768 4.7899 4.7899 2.7630 2.1725 3.1270 1.7791 1.7791
H11 4.7273 4.0088 1.0998 4.6205 5.3967 5.0982 3.2889 2.1621 2.5867 1.7791 1.7686
H12 4.7273 4.0088 1.0998 4.6205 5.0982 5.3967 3.2889 2.1621 2.5867 1.7791 1.7686
Maximum atom distance is 5.3967Å between atoms H5 and H11.
picture of 2-Butene, 2-chloro-, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C7 C4 112.104 Cl2 C7 C8 120.132
C3 C8 C7 128.564 C4 C7 C8 127.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H5 108.678 H1 C4 H6 108.678
H1 C4 C7 109.782 C3 C8 H9 116.476
H5 C4 H6 107.599 H5 C4 C7 111.013
H6 C4 C7 111.013 C7 C8 H9 114.960
C8 C3 H10 111.744 C8 C3 H11 110.508
C8 C3 H12 110.508 H10 C3 H11 108.445
H10 C3 H12 108.445 H11 C3 H12 107.040

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