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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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4326 0.5711 0.0000   0.6640 0.0000 0.2690
C2 -0.3081 0.2756 1.3001   0.1859 1.3001 -0.3692
C3 -0.3081 0.2756 -1.3001   0.1859 -1.3001 -0.3692
Cl4 0.7349 2.3594 0.0000   2.4694 0.0000 0.0952
Cl5 -0.3081 -1.4619 -1.7352   -1.4917 -1.7352 0.0832
Cl6 -0.3081 -1.4619 1.7352   -1.4917 1.7352 0.0832
H7 1.4055 0.1098 0.0000   0.4719 0.0000 1.3284
H8 0.1752 0.7820 -2.1160   0.8007 -2.1160 -0.0344
H9 0.1752 0.7820 2.1160   0.8007 2.1160 -0.0344
H10 -1.3363 0.5940 -1.2434   0.2256 -1.2434 -1.4449
H11 -1.3363 0.5940 1.2434   0.2256 1.2434 -1.4449
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 Cl6 H7 H8 H9 H10 H11
C1 1.5252 1.5252 1.8137 2.7735 2.7735 1.0767 2.1420 2.1420 2.1623 2.1623
C2 1.5252 2.6003 2.6684 3.4974 1.7911 2.1573 3.4871 1.0750 2.7619 1.0779
C3 1.5252 2.6003 2.6684 1.7911 3.4974 2.1573 1.0750 3.4871 1.0779 2.7619
Cl4 1.8137 2.6684 2.6684 4.3245 4.3245 2.3475 2.6979 2.6979 2.9921 2.9921
Cl5 2.7735 3.4974 1.7911 4.3245 3.4703 2.9013 2.3268 4.4833 2.3507 3.7624
Cl6 2.7735 1.7911 3.4974 4.3245 3.4703 2.9013 4.4833 2.3268 3.7624 2.3507
H7 1.0767 2.1573 2.1573 2.3475 2.9013 2.9013 2.5383 2.5383 3.0493 3.0493
H8 2.1420 3.4871 1.0750 2.6979 2.3268 4.4833 2.5383 4.2319 1.7554 3.6886
H9 2.1420 1.0750 3.4871 2.6979 4.4833 2.3268 2.5383 4.2319 3.6886 1.7554
H10 2.1623 2.7619 1.0779 2.9921 2.3507 3.7624 3.0493 1.7554 3.6886 2.4868
H11 2.1623 1.0779 2.7619 2.9921 3.7624 2.3507 3.0493 3.6886 1.7554 2.4868
Maximum atom distance is 4.4833Å 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 113.266 C1 C3 Cl5 113.266
C2 C1 C3 116.955 C2 C1 Cl4 105.783
C3 C1 Cl4 105.783
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.713 C1 C2 H11 111.170
C1 C3 H8 109.713 C1 C3 H10 111.170
C2 C1 H7 110.840 C3 C1 H7 110.840
Cl4 C1 H7 105.775 Cl5 C3 H8 105.825
Cl5 C3 H10 107.417 Cl6 C2 H9 105.825
Cl6 C2 H11 107.417 H8 C3 H10 109.247
H9 C2 H11 109.247

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