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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

PBEPBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3263 2.6501 0.0000   0.4079 -2.6388 0.0000
Cl2 -1.2929 -0.6833 0.0000   1.0579 1.0097 0.0000
C3 1.8622 -1.2226 0.0000   -2.1248 0.6691 0.0000
C4 -0.5149 1.9395 0.0000   1.0237 -1.7259 0.0000
H5 -1.1404 2.1344 0.8878   1.6787 -1.7430 0.8878
H6 -1.1404 2.1344 -0.8878   1.6787 -1.7430 -0.8878
C7 0.0000 0.5319 0.0000   0.1449 -0.5118 0.0000
C8 1.2933 0.1617 0.0000   -1.2004 -0.5079 0.0000
H9 2.0115 0.9921 0.0000   -1.6652 -1.5025 0.0000
H10 1.0736 -1.9886 0.0000   -1.5747 1.6210 0.0000
H11 2.5029 -1.3842 -0.8853   -2.7853 0.6501 -0.8853
H12 2.5029 -1.3842 0.8853   -2.7853 0.6501 0.8853
Atom - Atom Distances (Å)
  H1 Cl2 C3 C4 H5 H6 C7 C8 H9 H10 H11 H12
H1 3.7059 4.1661 1.1012 1.7904 1.7904 2.1432 2.6697 2.3640 4.6985 4.6687 4.6687
Cl2 3.7059 3.2009 2.7358 2.9582 2.9582 1.7744 2.7208 3.7049 2.7027 3.9603 3.9603
C3 4.1661 3.2009 3.9560 4.5906 4.5906 2.5585 1.4966 2.2198 1.0994 1.1047 1.1047
C4 1.1012 2.7358 3.9560 1.1034 1.1034 1.4988 2.5358 2.6982 4.2372 4.5758 4.5758
H5 1.7904 2.9582 4.5906 1.1034 1.7756 2.1579 3.2562 3.4680 4.7633 5.3664 5.0650
H6 1.7904 2.9582 4.5906 1.1034 1.7756 2.1579 3.2562 3.4680 4.7633 5.0650 5.3664
C7 2.1432 1.7744 2.5585 1.4988 2.1579 2.1579 1.3453 2.0635 2.7396 3.2741 3.2741
C8 2.6697 2.7208 1.4966 2.5358 3.2562 3.2562 1.3453 1.0979 2.1615 2.1533 2.1533
H9 2.3640 3.7049 2.2198 2.6982 3.4680 3.4680 2.0635 1.0979 3.1248 2.5830 2.5830
H10 4.6985 2.7027 1.0994 4.2372 4.7633 4.7633 2.7396 2.1615 3.1248 1.7867 1.7867
H11 4.6687 3.9603 1.1047 4.5758 5.3664 5.0650 3.2741 2.1533 2.5830 1.7867 1.7706
H12 4.6687 3.9603 1.1047 4.5758 5.0650 5.3664 3.2741 2.1533 2.5830 1.7867 1.7706
Maximum atom distance is 5.3664Å 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 113.132 Cl2 C7 C8 120.802
C3 C8 C7 128.312 C4 C7 C8 126.066
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H5 108.609 H1 C4 H6 108.609
H1 C4 C7 110.095 C3 C8 H9 116.809
H5 C4 H6 107.147 H5 C4 C7 111.139
H6 C4 C7 111.139 C7 C8 H9 114.879
C8 C3 H10 111.829 C8 C3 H11 110.838
C8 C3 H12 110.838 H10 C3 H11 108.309
H10 C3 H12 108.309 H11 C3 H12 106.523

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