return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1714 -1.1287 0.0000   -2.4203 -0.3618 0.0000
H2 -2.6951 -0.1718 0.0000   -2.6047 0.7134 0.0000
H3 -2.4967 -1.6921 0.8809   -2.9111 -0.7889 0.8809
H4 -2.4967 -1.6921 -0.8809   -2.9111 -0.7889 -0.8809
C5 0.0000 0.1751 0.0000   0.0569 0.1656 0.0000
H6 -0.1086 -1.9044 0.0000   -0.7216 -1.7657 0.0000
C7 -0.6802 -0.9789 0.0000   -0.9614 -0.7047 0.0000
H8 -0.1579 2.1143 0.8828   0.5378 2.0508 0.8828
H9 -0.1579 2.1143 -0.8828   0.5378 2.0508 -0.8828
C10 -0.5163 1.5769 0.0000   0.0242 1.6592 0.0000
Cl11 1.7604 0.1042 0.0000   1.6987 -0.4736 0.0000
H12 -1.6073 1.5948 0.0000   -1.0017 2.0305 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.0908 1.0951 1.0951 2.5327 2.2038 1.4987 3.9179 3.9179 3.1717 4.1206 2.7813
H2 1.0908 1.7682 1.7682 2.7174 3.1132 2.1706 3.5275 3.5275 2.7938 4.4641 2.0747
H3 1.0951 1.7682 1.7618 3.2397 2.5542 2.1411 4.4675 4.8030 3.9223 4.7038 3.5172
H4 1.0951 1.7682 1.7618 3.2397 2.5542 2.1411 4.8030 4.4675 3.9223 4.7038 3.5172
C5 2.5327 2.7174 3.2397 3.2397 2.0823 1.3395 2.1365 2.1365 1.4939 1.7619 2.1445
H6 2.2038 3.1132 2.5542 2.5542 2.0823 1.0877 4.1148 4.1148 3.5052 2.7437 3.8066
C7 1.4987 2.1706 2.1411 2.1411 1.3395 1.0877 3.2588 3.2588 2.5611 2.6702 2.7356
H8 3.9179 3.5275 4.4675 4.8030 2.1365 4.1148 3.2588 1.7655 1.0938 2.9154 1.7748
H9 3.9179 3.5275 4.8030 4.4675 2.1365 4.1148 3.2588 1.7655 1.0938 2.9154 1.7748
C10 3.1717 2.7938 3.9223 3.9223 1.4939 3.5052 2.5611 1.0938 1.0938 2.7116 1.0911
Cl11 4.1206 4.4641 4.7038 4.7038 1.7619 2.7437 2.6702 2.9154 2.9154 2.7116 3.6828
H12 2.7813 2.0747 3.5172 3.5172 2.1445 3.8066 2.7356 1.7748 1.7748 1.0911 3.6828
Maximum atom distance is 4.8030Å 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 126.251 C7 C5 C10 129.265
C7 C5 Cl11 118.209 C10 C5 Cl11 112.526
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 115.963 H2 C1 H3 107.978
H2 C1 H4 107.978 H2 C1 C7 112.960
H3 C1 H4 107.103 H3 C1 C7 110.305
H4 C1 C7 110.305 C5 C7 H6 117.786
C5 C10 H8 110.346 C5 C10 H9 110.346
C5 C10 H12 111.155 H8 C10 H9 107.614
H8 C10 H12 108.641 H9 C10 H12 108.641

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