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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4262 -0.4706 0.0000   -2.4268 -0.4677 0.0000
H2 -2.6657 0.5826 0.0000   -2.6650 0.5857 0.0000
H3 -2.8795 -0.9235 0.8758   -2.8806 -0.9201 0.8758
H4 -2.8795 -0.9235 -0.8758   -2.8806 -0.9201 -0.8758
C5 0.0000 0.1797 0.0000   0.0002 0.1797 0.0000
H6 -0.6493 -1.7646 0.0000   -0.6513 -1.7639 0.0000
C7 -0.9388 -0.7317 0.0000   -0.9396 -0.7306 0.0000
H8 0.4338 2.0694 0.8766   0.4362 2.0689 0.8766
H9 0.4338 2.0694 -0.8766   0.4362 2.0689 -0.8766
C10 -0.0654 1.6736 0.0000   -0.0635 1.6737 0.0000
Cl11 1.7576 -0.4137 0.0000   1.7571 -0.4157 0.0000
H12 -1.0905 2.0163 0.0000   -1.0882 2.0176 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.0800 1.0852 1.0852 2.5118 2.1982 1.5102 3.9242 3.9242 3.1892 4.1842 2.8229
H2 1.0800 1.7552 1.7552 2.6959 3.0944 2.1701 3.5477 3.5477 2.8199 4.5341 2.1300
H3 1.0852 1.7552 1.7516 3.2056 2.5394 2.1378 4.4649 4.7965 3.9282 4.7466 3.5510
H4 1.0852 1.7552 1.7516 3.2056 2.5394 2.1378 4.7965 4.4649 3.9282 4.7466 3.5510
C5 2.5118 2.6959 3.2056 3.2056 2.0499 1.3084 2.1278 2.1278 1.4954 1.8551 2.1360
H6 2.1982 3.0944 2.5394 2.5394 2.0499 1.0728 4.0794 4.0794 3.4875 2.7601 3.8066
C7 1.5102 2.1701 2.1378 2.1378 1.3084 1.0728 3.2401 3.2401 2.5590 2.7151 2.7522
H8 3.9242 3.5477 4.4649 4.7965 2.1278 4.0794 3.2401 1.7532 1.0837 2.9473 1.7592
H9 3.9242 3.5477 4.7965 4.4649 2.1278 4.0794 3.2401 1.7532 1.0837 2.9473 1.7592
C10 3.1892 2.8199 3.9282 3.9282 1.4954 3.4875 2.5590 1.0837 1.0837 2.7714 1.0809
Cl11 4.1842 4.5341 4.7466 4.7466 1.8551 2.7601 2.7151 2.9473 2.9473 2.7714 3.7439
H12 2.8229 2.1300 3.5510 3.5510 2.1360 3.8066 2.7522 1.7592 1.7592 1.0809 3.7439
Maximum atom distance is 4.7965Å 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 125.893 C7 C5 C10 131.642
C7 C5 Cl11 117.196 C10 C5 Cl11 111.163
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 115.612 H2 C1 H3 108.321
H2 C1 H4 108.321 H2 C1 C7 112.767
H3 C1 H4 107.615 H3 C1 C7 109.833
H4 C1 C7 109.833 C5 C7 H6 118.495
C5 C10 H8 110.163 C5 C10 H9 110.163
C5 C10 H12 110.992 H8 C10 H9 107.983
H8 C10 H12 108.733 H9 C10 H12 108.733

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