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 CH3CH2Cl (Ethyl chloride) 1A' CS

1910171554
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 INChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5304 0.6886 0.0000   -1.6269 0.4116 0.0000
C2 0.0000 0.8492 0.0000   -0.5277 -0.6653 0.0000
H3 1.9993 1.6893 0.0000   -2.6161 -0.0809 0.0000
H4 1.8635 0.1423 0.8953   -1.5483 1.0467 0.8953
H5 1.8635 0.1423 -0.8953   -1.5483 1.0467 -0.8953
Cl6 -0.8342 -0.8191 0.0000   1.1626 0.1233 0.0000
H7 -0.3638 1.3624 0.8995   -0.5617 -1.2934 0.8995
H8 -0.3638 1.3624 -0.8995   -0.5617 -1.2934 -0.8995
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 Cl6 H7 H8
C1 1.5388 1.1051 1.1004 1.1004 2.8043 2.2025 2.2025
C2 1.5388 2.1686 2.1849 2.1849 1.8652 1.0976 1.0976
H3 1.1051 2.1686 1.7925 1.7925 3.7842 2.5495 2.5495
H4 1.1004 2.1849 1.7925 1.7905 3.0005 2.5396 3.1097
H5 1.1004 2.1849 1.7925 1.7905 3.0005 3.1097 2.5396
Cl6 2.8043 1.8652 3.7842 3.0005 3.0005 2.4061 2.4061
H7 2.2025 1.0976 2.5495 2.5396 3.1097 2.4061 1.7989
H8 2.2025 1.0976 2.5495 3.1097 2.5396 2.4061 1.7989
Maximum atom distance is 3.7842Å between atoms H3 and Cl6.
picture of Ethyl chloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 110.575
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.236 C1 C2 H8 112.236
C2 C1 H3 109.116 C2 C1 H4 110.663
C2 C1 H5 110.663 H3 C1 H4 108.731
H3 C1 H5 108.731 H4 C1 H5 108.891
Cl6 C2 H7 105.662 Cl6 C2 H8 105.662
H7 C2 H8 110.064

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