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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1708 -1.1173 0.0000   2.4012 0.4418 0.0000
H2 -2.6952 -0.1615 0.0000   2.6268 -0.6248 0.0000
H3 -2.5005 -1.6810 0.8788   2.8797 0.8861 0.8788
H4 -2.5005 -1.6810 -0.8788   2.8797 0.8861 -0.8788
C5 0.0000 0.1734 0.0000   -0.0502 -0.1660 0.0000
H6 -0.1118 -1.8964 0.0000   0.6554 1.7830 0.0000
C7 -0.6831 -0.9724 0.0000   0.9351 0.7333 0.0000
H8 -0.1534 2.1127 0.8812   -0.4642 -2.0668 0.8812
H9 -0.1534 2.1127 -0.8812   -0.4642 -2.0668 -0.8812
C10 -0.5117 1.5735 0.0000   0.0348 -1.6543 0.0000
Cl11 1.7594 0.0973 0.0000   -1.7124 0.4156 0.0000
H12 -1.6016 1.5959 0.0000   1.0717 -1.9908 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 H9 C10 Cl11 H12
C1 1.0902 1.0949 1.0949 2.5256 2.2015 1.4948 3.9090 3.9090 3.1612 4.1136 2.7722
H2 1.0902 1.7661 1.7661 2.7160 3.1119 2.1694 3.5228 3.5228 2.7890 4.4622 2.0699
H3 1.0949 1.7661 1.7576 3.2348 2.5543 2.1395 4.4611 4.7958 3.9141 4.6991 3.5098
H4 1.0949 1.7661 1.7576 3.2348 2.5543 2.1395 4.7958 4.4611 3.9141 4.6991 3.5098
C5 2.5256 2.7160 3.2348 3.2348 2.0728 1.3340 2.1357 2.1357 1.4907 1.7611 2.1421
H6 2.2015 3.1119 2.5543 2.5543 2.0728 1.0864 4.1051 4.1051 3.4929 2.7343 3.7968
C7 1.4948 2.1694 2.1395 2.1395 1.3340 1.0864 3.2519 3.2519 2.5517 2.6665 2.7275
H8 3.9090 3.5228 4.4611 4.7958 2.1357 4.1051 3.2519 1.7625 1.0935 2.9150 1.7723
H9 3.9090 3.5228 4.7958 4.4611 2.1357 4.1051 3.2519 1.7625 1.0935 2.9150 1.7723
C10 3.1612 2.7890 3.9141 3.9141 1.4907 3.4929 2.5517 1.0935 1.0935 2.7087 1.0901
Cl11 4.1136 4.4622 4.6991 4.6991 1.7611 2.7343 2.6665 2.9150 2.9150 2.7087 3.6799
H12 2.7722 2.0699 3.5098 3.5098 2.1421 3.7968 2.7275 1.7723 1.7723 1.0901 3.6799
Maximum atom distance is 4.7958Å 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 126.367 C7 C5 C10 129.122
C7 C5 Cl11 118.327 C10 C5 Cl11 112.551
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H6 116.163 H2 C1 H3 107.853
H2 C1 H4 107.853 H2 C1 C7 113.189
H3 C1 H4 106.768 H3 C1 C7 110.461
H4 C1 C7 110.461 C5 C7 H6 117.469
C5 C10 H8 110.528 C5 C10 H9 110.528
C5 C10 H12 111.249 H8 C10 H9 107.394
H8 C10 H12 108.513 H9 C10 H12 108.513

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