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 CH3CHClCH3 (Propane, 2-chloro-) 1A' CS

1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9254 1.0525 0.0000   1.4007 0.0000 -0.0465
C2 0.5928 -0.0725 0.0000   -0.4324 0.0000 0.4119
C3 0.5928 -0.9342 1.3103   -1.0981 1.3103 -0.1353
C4 0.5928 -0.9342 -1.3103   -1.0981 -1.3103 -0.1353
H5 1.4609 0.6296 0.0000   -0.4413 0.0000 1.5283
H6 1.5122 -1.5563 1.3361   -2.1626 1.3361 0.1800
H7 1.5122 -1.5563 -1.3361   -2.1626 -1.3361 0.1800
H8 0.5790 -0.2801 2.2046   -0.5840 2.2046 0.2694
H9 0.5790 -0.2801 -2.2046   -0.5840 -2.2046 0.2694
H10 -0.2913 -1.6016 1.3377   -1.0523 1.3377 -1.2421
H11 -0.2913 -1.6016 -1.3377   -1.0523 -1.3377 -1.2421
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8895 2.8229 2.8229 2.4234 3.8122 3.8122 2.9831 2.9831 3.0391 3.0391
C2 1.8895 1.5683 1.5683 1.1165 2.1982 2.1982 2.2144 2.2144 2.2157 2.2157
C3 2.8229 1.5683 2.6207 2.2172 1.1104 2.8698 1.1080 3.5753 1.1081 2.8704
C4 2.8229 1.5683 2.6207 2.2172 2.8698 1.1104 3.5753 1.1080 2.8704 1.1081
H5 2.4234 1.1165 2.2172 2.2172 2.5624 2.5624 2.5428 2.5428 3.1365 3.1365
H6 3.8122 2.1982 1.1104 2.8698 2.5624 2.6722 1.8039 3.8777 1.8041 3.2255
H7 3.8122 2.1982 2.8698 1.1104 2.5624 2.6722 3.8777 1.8039 3.2255 1.8041
H8 2.9831 2.2144 1.1080 3.5753 2.5428 1.8039 3.8777 4.4092 1.8043 3.8797
H9 2.9831 2.2144 3.5753 1.1080 2.5428 3.8777 1.8039 4.4092 3.8797 1.8043
H10 3.0391 2.2157 1.1081 2.8704 3.1365 1.8041 3.2255 1.8043 3.8797 2.6754
H11 3.0391 2.2157 2.8704 1.1081 3.1365 3.2255 1.8041 3.8797 1.8043 2.6754
Maximum atom distance is 4.4092Å between atoms H8 and H9.
picture of Propane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 109.095 Cl1 C2 C4 109.095
C3 C2 C4 113.341
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.935 C2 C3 H6 109.099
C2 C3 H8 110.486 C2 C3 H10 110.584
C2 C4 H7 109.099 C2 C4 H9 110.486
C2 C4 H11 110.584 C3 C2 H5 110.213
C4 C2 H5 110.213 H6 C3 H8 108.805
H6 C3 H10 108.820 H7 C4 H9 108.805
H7 C4 H11 108.820 H8 C3 H10 109.008
H9 C4 H11 109.008

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