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Geometry for CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A' CS

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

CCSD(T)/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3203 0.3049 0.0000   0.8885 -1.0231 0.0000
C2 0.0000 1.0188 0.0000   -0.5992 -0.8240 0.0000
C3 1.2164 0.4659 0.0000   -1.2578 0.3385 0.0000
C4 2.4940 1.2550 0.0000   -2.7551 0.4517 0.0000
Cl5 -1.1903 -1.4856 0.0000   1.8364 0.5015 0.0000
H6 -1.9026 0.5697 0.8826   1.2037 -1.5797 0.8826
H7 -1.9026 0.5697 -0.8826   1.2037 -1.5797 -0.8826
H8 -0.0933 2.1032 0.0000   -1.1614 -1.7559 0.0000
H9 1.2988 -0.6157 0.0000   -0.6884 1.2617 0.0000
H10 2.2977 2.3286 0.0000   -3.2278 -0.5321 0.0000
H11 3.0986 1.0161 0.8789   -3.1036 1.0005 0.8789
H12 3.0986 1.0161 -0.8789   -3.1036 1.0005 -0.8789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.5009 2.5418 3.9308 1.7952 1.0900 1.0900 2.1770 2.7761 4.1455 4.5612 4.5612
C2 1.5009 1.3361 2.5051 2.7729 2.1449 2.1449 1.0884 2.0877 2.6448 3.2208 3.2208
C3 2.5418 1.3361 1.5016 3.0985 3.2431 3.2431 2.0966 1.0847 2.1538 2.1489 2.1489
C4 3.9308 2.5051 1.5016 4.5918 4.5363 4.5363 2.7227 2.2199 1.0914 1.0932 1.0932
Cl5 1.7952 2.7729 3.0985 4.5918 2.3475 2.3475 3.7527 2.6367 5.1686 5.0424 5.0424
H6 1.0900 2.1449 3.2431 4.5363 2.3475 1.7652 2.5306 3.5260 4.6384 5.0210 5.3210
H7 1.0900 2.1449 3.2431 4.5363 2.3475 1.7652 2.5306 3.5260 4.6384 5.3210 5.0210
H8 2.1770 1.0884 2.0966 2.7227 3.7527 2.5306 2.5306 3.0545 2.4016 3.4845 3.4845
H9 2.7761 2.0877 1.0847 2.2199 2.6367 3.5260 3.5260 3.0545 3.1091 2.5835 2.5835
H10 4.1455 2.6448 2.1538 1.0914 5.1686 4.6384 4.6384 2.4016 3.1091 1.7711 1.7711
H11 4.5612 3.2208 2.1489 1.0932 5.0424 5.0210 5.3210 3.4845 2.5835 1.7711 1.7578
H12 4.5612 3.2208 2.1489 1.0932 5.0424 5.3210 5.0210 3.4845 2.5835 1.7711 1.7578
Maximum atom distance is 5.3210Å between atoms H6 and H12.
picture of 2-Butene, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 127.155 C2 C1 Cl5 114.248
C2 C3 C4 123.855
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.484 C2 C1 H6 110.753
C2 C1 H7 110.753 C2 C3 H9 118.801
C3 C2 H8 119.361 C3 C4 H10 111.341
C3 C4 H11 110.837 C3 C4 H12 110.837
C4 C3 H9 117.344 Cl5 C1 H6 106.319
Cl5 C1 H7 106.319 H6 C1 H7 108.136
H10 C4 H11 108.327 H10 C4 H12 108.327
H11 C4 H12 107.022

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