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Geometry for C3H5Cl3 (Propane, 1,2,3-trichloro-) 1A' CS

1910171554
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 INChIKey=CFXQEHVMCRXUSD-UHFFFAOYSA-N

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4356 0.5712 0.0000   -0.1105 0.4214 0.5712
C2 -0.3031 0.2800 1.3008   1.3352 0.0367 0.2800
C3 -0.3031 0.2800 -1.3008   -1.1814 -0.6232 0.2800
Cl4 0.7187 2.3894 0.0000   -0.1823 0.6952 2.3894
Cl5 -0.3031 -1.4794 -1.7251   -1.5918 -0.7308 -1.4794
Cl6 -0.3031 -1.4794 1.7251   1.7456 0.1444 -1.4794
H7 1.4272 0.1183 0.0000   -0.3620 1.3805 0.1183
H8 0.1872 0.7880 -2.1288   -2.1067 -0.3590 0.7880
H9 0.1872 0.7880 2.1288   2.0117 0.7210 0.7880
H10 -1.3445 0.5995 -1.2394   -0.8579 -1.6149 0.5995
H11 -1.3445 0.5995 1.2394   1.5399 -0.9861 0.5995
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 Cl6 H7 H8 H9 H10 H11
C1 1.5240 1.5240 1.8401 2.7797 2.7797 1.0901 2.1542 2.1542 2.1693 2.1693
C2 1.5240 2.6016 2.6806 3.5003 1.8099 2.1708 3.5016 1.0881 2.7639 1.0910
C3 1.5240 2.6016 2.6806 1.8099 3.5003 2.1708 1.0881 3.5016 1.0910 2.7639
Cl4 1.8401 2.6806 2.6806 4.3575 4.3575 2.3790 2.7164 2.7164 2.9995 2.9995
Cl5 2.7797 3.5003 1.8099 4.3575 3.4502 2.9194 2.3547 4.4983 2.3753 3.7676
Cl6 2.7797 1.8099 3.5003 4.3575 3.4502 2.9194 4.4983 2.3547 3.7676 2.3753
H7 1.0901 2.1708 2.1708 2.3790 2.9194 2.9194 2.5531 2.5531 3.0741 3.0741
H8 2.1542 3.5016 1.0881 2.7164 2.3547 4.4983 2.5531 4.2577 1.7811 3.7050
H9 2.1542 1.0881 3.5016 2.7164 4.4983 2.3547 2.5531 4.2577 3.7050 1.7811
H10 2.1693 2.7639 1.0910 2.9995 2.3753 3.7676 3.0741 1.7811 3.7050 2.4789
H11 2.1693 1.0910 2.7639 2.9995 3.7676 2.3753 3.0741 3.7050 1.7811 2.4789
Maximum atom distance is 4.4983Å between atoms Cl5 and H9.
picture of Propane, 1,2,3-trichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 112.693 C1 C3 Cl5 112.693
C2 C1 C3 117.199 C2 C1 Cl4 105.268
C3 C1 Cl4 105.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.995 C1 C2 H11 111.022
C1 C3 H8 109.995 C1 C3 H10 111.022
C2 C1 H7 111.197 C3 C1 H7 111.197
Cl4 C1 H7 105.695 Cl5 C3 H8 105.986
Cl5 C3 H10 107.327 Cl6 C2 H9 105.986
Cl6 C2 H11 107.327 H8 C3 H10 109.647
H9 C2 H11 109.647

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