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Geometry for CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-) 1A' CS

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2- INChIKey=YTKRILODNOEEPX-IHWYPQMZSA-N

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3252 2.6474 0.0000   0.7132 -2.5702 0.0000
Cl2 -1.2879 -0.6774 0.0000   0.9304 1.1189 0.0000
C3 1.8558 -1.2254 0.0000   -2.1835 0.4215 0.0000
C4 -0.5149 1.9356 0.0000   1.2167 -1.5910 0.0000
H5 -1.1419 2.1295 0.8867   1.8703 -1.5300 0.8867
H6 -1.1419 2.1295 -0.8867   1.8703 -1.5300 -0.8867
C7 0.0000 0.5297 0.0000   0.2028 -0.4893 0.0000
C8 1.2895 0.1583 0.0000   -1.1306 -0.6400 0.0000
H9 2.0103 0.9857 0.0000   -1.4797 -1.6803 0.0000
H10 1.0660 -1.9899 0.0000   -1.7466 1.4302 0.0000
H11 2.4971 -1.3875 -0.8846   -2.8381 0.3256 -0.8846
H12 2.4971 -1.3875 0.8846   -2.8381 0.3256 0.8846
Atom - Atom Distances (Å)
  H1 Cl2 C3 C4 H5 H6 C7 C8 H9 H10 H11 H12
H1 3.6955 4.1643 1.1011 1.7909 1.7909 2.1425 2.6694 2.3666 4.6962 4.6669 4.6669
Cl2 3.6955 3.1911 2.7250 2.9473 2.9473 1.7652 2.7095 3.6938 2.6950 3.9513 3.9513
C3 4.1643 3.1911 3.9512 4.5856 4.5856 2.5543 1.4951 2.2166 1.0992 1.1046 1.1046
C4 1.1011 2.7250 3.9512 1.1032 1.1032 1.4972 2.5327 2.6979 4.2319 4.5713 4.5713
H5 1.7909 2.9473 4.5856 1.1032 1.7735 2.1563 3.2533 3.4686 4.7572 5.3618 5.0608
H6 1.7909 2.9473 4.5856 1.1032 1.7735 2.1563 3.2533 3.4686 4.7572 5.0608 5.3618
C7 2.1425 1.7652 2.5543 1.4972 2.1563 2.1563 1.3419 2.0614 2.7359 3.2701 3.2701
C8 2.6694 2.7095 1.4951 2.5327 3.2533 3.2533 1.3419 1.0973 2.1599 2.1518 2.1518
H9 2.3666 3.6938 2.2166 2.6979 3.4686 3.4686 2.0614 1.0973 3.1219 2.5790 2.5790
H10 4.6962 2.6950 1.0992 4.2319 4.7572 4.7572 2.7359 2.1599 3.1219 1.7871 1.7871
H11 4.6669 3.9513 1.1046 4.5713 5.3618 5.0608 3.2701 2.1518 2.5790 1.7871 1.7693
H12 4.6669 3.9513 1.1046 4.5713 5.0608 5.3618 3.2701 2.1518 2.5790 1.7871 1.7693
Maximum atom distance is 5.3618Å between atoms H5 and H11.
picture of 2-Butene, 2-chloro-, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C7 C4 113.032 Cl2 C7 C8 120.787
C3 C8 C7 128.322 C4 C7 C8 126.181
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H5 108.666 H1 C4 H6 108.666
H1 C4 C7 110.160 C3 C8 H9 116.683
H5 C4 H6 106.983 H5 C4 C7 111.130
H6 C4 C7 111.130 C7 C8 H9 114.995
C8 C3 H10 111.812 C8 C3 H11 110.833
C8 C3 H12 110.833 H10 C3 H11 108.372
H10 C3 H12 108.372 H11 C3 H12 106.424

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