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

MP2/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.9572 1.0337 0.0000   1.4082 0.0000 -0.0440
C2 0.6166 -0.0738 0.0000   -0.4602 0.0000 0.4169
C3 0.6166 -0.9171 1.2968   -1.0966 1.2968 -0.1364
C4 0.6166 -0.9171 -1.2968   -1.0966 -1.2968 -0.1364
H5 1.4407 0.6564 0.0000   -0.4500 0.0000 1.5179
H6 1.5371 -1.5303 1.3334   -2.1633 1.3334 0.1558
H7 1.5371 -1.5303 -1.3334   -2.1633 -1.3334 0.1558
H8 0.5874 -0.2709 2.1898   -0.5899 2.1898 0.2655
H9 0.5874 -0.2709 -2.1898   -0.5899 -2.1898 0.2655
H10 -0.2579 -1.5901 1.3200   -1.0307 1.3200 -1.2379
H11 -0.2579 -1.5901 -1.3200   -1.0307 -1.3200 -1.2379
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.9244 2.8221 2.8221 2.4274 3.8175 3.8175 2.9805 2.9805 3.0192 3.0192
C2 1.9244 1.5469 1.5469 1.1011 2.1787 2.1787 2.1989 2.1989 2.1923 2.1923
C3 2.8221 1.5469 2.5936 2.1992 1.1067 2.8532 1.1026 3.5461 1.1037 2.8399
C4 2.8221 1.5469 2.5936 2.1992 2.8532 1.1067 3.5461 1.1026 2.8399 1.1037
H5 2.4274 1.1011 2.1992 2.1992 2.5629 2.5629 2.5265 2.5265 3.1103 3.1103
H6 3.8175 2.1787 1.1067 2.8532 2.5629 2.6667 1.7948 3.8601 1.7960 3.2040
H7 3.8175 2.1787 2.8532 1.1067 2.5629 2.6667 3.8601 1.7948 3.2040 1.7960
H8 2.9805 2.1989 1.1026 3.5461 2.5265 1.7948 3.8601 4.3796 1.7920 3.8436
H9 2.9805 2.1989 3.5461 1.1026 2.5265 3.8601 1.7948 4.3796 3.8436 1.7920
H10 3.0192 2.1923 1.1037 2.8399 3.1103 1.7960 3.2040 1.7920 3.8436 2.6399
H11 3.0192 2.1923 2.8399 1.1037 3.1103 3.2040 1.7960 3.8436 1.7920 2.6399
Maximum atom distance is 4.3796Å 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 108.285 Cl1 C2 C4 108.285
C3 C2 C4 113.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 56.183 C2 C3 H6 109.256
C2 C3 H8 111.071 C2 C3 H10 110.490
C2 C4 H7 109.256 C2 C4 H9 111.071
C2 C4 H11 110.490 C3 C2 H5 111.193
C4 C2 H5 111.193 H6 C3 H8 108.660
H6 C3 H10 108.688 H7 C4 H9 108.660
H7 C4 H11 108.688 H8 C3 H10 108.623
H9 C4 H11 108.623

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