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

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

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3871 -0.8085 0.0000   2.5201 -0.0352 0.0000
H2 -2.7532 0.2292 0.0000   2.5186 -1.1356 0.0000
H3 -2.7945 -1.3161 0.8916   3.0736 0.3072 0.8916
H4 -2.7945 -1.3161 -0.8916   3.0736 0.3072 -0.8916
C5 0.0000 0.1841 0.0000   -0.0615 -0.1735 0.0000
H6 -0.4205 -1.8913 0.0000   1.0280 1.6422 0.0000
C7 -0.8533 -0.8855 0.0000   1.1000 0.5496 0.0000
H8 0.1385 2.1616 0.8919   -0.8525 -1.9912 0.8919
H9 0.1385 2.1616 -0.8919   -0.8525 -1.9912 -0.8919
C10 -0.2973 1.6825 0.0000   -0.2817 -1.6852 0.0000
Cl11 1.8292 -0.1719 0.0000   -1.6667 0.7729 0.0000
H12 -1.3838 1.8571 0.0000   0.6841 -2.2127 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.1004 1.1039 1.1039 2.5853 2.2450 1.5358 3.9995 3.9995 3.2515 4.2641 2.8482
H2 1.1004 1.7845 1.7845 2.7536 3.1525 2.2028 3.5905 3.5905 2.8537 4.5999 2.1273
H3 1.1039 1.7845 1.7831 3.2946 2.6003 2.1791 4.5494 4.8865 4.0028 4.8458 3.5853
H4 1.1039 1.7845 1.7831 3.2946 2.6003 2.1791 4.8865 4.5494 4.0028 4.8458 3.5853
C5 2.5853 2.7536 3.2946 3.2946 2.1175 1.3682 2.1738 2.1738 1.5276 1.8635 2.1712
H6 2.2450 3.1525 2.6003 2.6003 2.1175 1.0950 4.1873 4.1873 3.5759 2.8315 3.8702
C7 1.5358 2.2028 2.1791 2.1791 1.3682 1.0950 3.3262 3.3262 2.6275 2.7757 2.7934
H8 3.9995 3.5905 4.5494 4.8865 2.1738 4.1873 3.3262 1.7838 1.1022 3.0164 1.7904
H9 3.9995 3.5905 4.8865 4.5494 2.1738 4.1873 3.3262 1.7838 1.1022 3.0164 1.7904
C10 3.2515 2.8537 4.0028 4.0028 1.5276 3.5759 2.6275 1.1022 1.1022 2.8215 1.1004
Cl11 4.2641 4.5999 4.8458 4.8458 1.8635 2.8315 2.7757 3.0164 3.0164 2.8215 3.8000
H12 2.8482 2.1273 3.5853 3.5853 2.1712 3.8702 2.7934 1.7904 1.7904 1.1004 3.8000
Maximum atom distance is 4.8865Å between atoms H3 and H9.
picture of 2-Butene, 2-chloro-, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 C5 125.710 C7 C5 C10 130.195
C7 C5 Cl11 117.570 C10 C5 Cl11 112.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 116.155 H2 C1 H3 108.111
H2 C1 H4 108.111 H2 C1 C7 112.307
H3 C1 H4 107.741 H3 C1 C7 110.214
H4 C1 C7 110.214 C5 C7 H6 118.135
C5 C10 H8 110.451 C5 C10 H9 110.451
C5 C10 H12 110.353 H8 C10 H9 108.026
H8 C10 H12 108.748 H9 C10 H12 108.748

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