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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

B3LYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2191 -1.0538 0.0000   -2.4162 -0.4440 0.0000
H2 -2.7192 -0.0822 0.0000   -2.6479 0.6240 0.0000
H3 -2.5657 -1.6102 0.8809   -2.8949 -0.8917 0.8809
H4 -2.5657 -1.6102 -0.8809   -2.8949 -0.8917 -0.8809
C5 0.0000 0.1752 0.0000   0.0453 0.1692 0.0000
H6 -0.1815 -1.8949 0.0000   -0.6654 -1.7834 0.0000
C7 -0.7198 -0.9496 0.0000   -0.9409 -0.7311 0.0000
H8 -0.0874 2.1303 0.8827   0.4666 2.0805 0.8827
H9 -0.0874 2.1303 -0.8827   0.4666 2.0805 -0.8827
C10 -0.4640 1.6002 0.0000   -0.0343 1.6658 0.0000
Cl11 1.7753 0.0378 0.0000   1.7246 -0.4227 0.0000
H12 -1.5552 1.6618 0.0000   -1.0724 2.0075 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.0928 1.0980 1.0980 2.5367 2.2043 1.5029 3.9322 3.9322 3.1819 4.1408 2.7956
H2 1.0928 1.7704 1.7704 2.7313 3.1186 2.1794 3.5497 3.5497 2.8136 4.4960 2.0967
H3 1.0980 1.7704 1.7619 3.2475 2.5576 2.1494 4.4870 4.8212 3.9370 4.7261 3.5360
H4 1.0980 1.7704 1.7619 3.2475 2.5576 2.1494 4.8212 4.4870 3.9370 4.7261 3.5360
C5 2.5367 2.7313 3.2475 3.2475 2.0780 1.3354 2.1470 2.1470 1.4987 1.7806 2.1514
H6 2.2043 3.1186 2.5576 2.5576 2.0780 1.0878 4.1219 4.1219 3.5065 2.7503 3.8127
C7 1.5029 2.1794 2.1494 2.1494 1.3354 1.0878 3.2657 3.2657 2.5626 2.6834 2.7417
H8 3.9322 3.5497 4.4870 4.8212 2.1470 4.1219 3.2657 1.7653 1.0963 2.9372 1.7757
H9 3.9322 3.5497 4.8212 4.4870 2.1470 4.1219 3.2657 1.7653 1.0963 2.9372 1.7757
C10 3.1819 2.8136 3.9370 3.9370 1.4987 3.5065 2.5626 1.0963 1.0963 2.7305 1.0929
Cl11 4.1408 4.4960 4.7261 4.7261 1.7806 2.7503 2.6834 2.9372 2.9372 2.7305 3.7053
H12 2.7956 2.0967 3.5360 3.5360 2.1514 3.8127 2.7417 1.7757 1.7757 1.0929 3.7053
Maximum atom distance is 4.8212Å 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 126.598 C7 C5 C10 129.346
C7 C5 Cl11 118.195 C10 C5 Cl11 112.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 115.682 H2 C1 H3 107.821
H2 C1 H4 107.821 H2 C1 C7 113.255
H3 C1 H4 106.695 H3 C1 C7 110.491
H4 C1 C7 110.491 C5 C7 H6 117.721
C5 C10 H8 110.697 C5 C10 H9 110.697
C5 C10 H12 111.264 H8 C10 H9 107.243
H8 C10 H12 108.404 H9 C10 H12 108.404

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