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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

HF/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.9542 -1.3985 0.0000   -2.2239 -0.9106 0.0000
H2 -2.6135 -0.5651 0.0000   -2.6734 0.0523 0.0000
H3 -2.1663 -2.0072 0.8639   -2.5705 -1.4541 0.8639
H4 -2.1663 -2.0072 -0.8639   -2.5705 -1.4541 -0.8639
C5 0.0000 0.2007 0.0000   0.0463 0.1953 0.0000
H6 0.1214 -1.7987 0.0000   -0.2963 -1.7783 0.0000
C7 -0.5367 -1.0162 0.0000   -0.7564 -0.8652 0.0000
H8 -0.4121 2.0494 0.8892   0.0713 2.0892 0.8892
H9 -0.4121 2.0494 -0.8892   0.0713 2.0892 -0.8892
C10 -0.6908 1.4872 0.0000   -0.3295 1.6064 0.0000
Cl11 1.6762 0.3094 0.0000   1.7024 -0.0852 0.0000
H12 -1.7573 1.3805 0.0000   -1.3919 1.7483 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.0627 1.0779 1.0779 2.5252 2.1139 1.4682 3.8804 3.8804 3.1502 4.0121 2.7860
H2 1.0627 1.7396 1.7396 2.7234 3.0003 2.1253 3.5317 3.5317 2.8122 4.3780 2.1256
H3 1.0779 1.7396 1.7278 3.2116 2.4543 2.0938 4.4198 4.7547 3.8903 4.5693 3.5200
H4 1.0779 1.7396 1.7278 3.2116 2.4543 2.0938 4.7547 4.4198 3.8903 4.5693 3.5200
C5 2.5252 2.7234 3.2116 3.2116 2.0031 1.3300 2.0924 2.0924 1.4602 1.6798 2.1166
H6 2.1139 3.0003 2.4543 2.4543 2.0031 1.0224 3.9854 3.9854 3.3848 2.6194 3.6928
C7 1.4682 2.1253 2.0938 2.0938 1.3300 1.0224 3.1945 3.1945 2.5082 2.5796 2.6897
H8 3.8804 3.5317 4.4198 4.7547 2.0924 3.9854 3.1945 1.7784 1.0883 2.8600 1.7458
H9 3.8804 3.5317 4.7547 4.4198 2.0924 3.9854 3.1945 1.7784 1.0883 2.8600 1.7458
C10 3.1502 2.8122 3.8903 3.8903 1.4602 3.3848 2.5082 1.0883 1.0883 2.6439 1.0718
Cl11 4.0121 4.3780 4.5693 4.5693 1.6798 2.6194 2.5796 2.8600 2.8600 2.6439 3.5967
H12 2.7860 2.1256 3.5200 3.5200 2.1166 3.6928 2.6897 1.7458 1.7458 1.0718 3.5967
Maximum atom distance is 4.7547Å 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 128.890 C7 C5 C10 127.969
C7 C5 Cl11 117.506 C10 C5 Cl11 114.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 114.972 H2 C1 H3 108.715
H2 C1 H4 108.715 H2 C1 C7 113.252
H3 C1 H4 106.543 H3 C1 C7 109.694
H4 C1 C7 109.694 C5 C7 H6 116.138
C5 C10 H8 109.509 C5 C10 H9 109.509
C5 C10 H12 112.520 H8 C10 H9 109.576
H8 C10 H12 107.837 H9 C10 H12 107.837

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