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 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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4353 0.5721 0.0000   -0.1102 0.4211 0.5721
C2 -0.2980 0.2729 1.2953   1.3285 0.0398 0.2729
C3 -0.2980 0.2729 -1.2953   -1.1776 -0.6163 0.2729
Cl4 0.7033 2.3646 0.0000   -0.1781 0.6803 2.3646
Cl5 -0.2980 -1.4646 -1.7180   -1.5865 -0.7233 -1.4646
Cl6 -0.2980 -1.4646 1.7180   1.7374 0.1469 -1.4646
H7 1.4239 0.1173 0.0000   -0.3606 1.3775 0.1173
H8 0.1916 0.7853 -2.1179   -2.0974 -0.3510 0.7853
H9 0.1916 0.7853 2.1179   2.0003 0.7218 0.7853
H10 -1.3341 0.6013 -1.2383   -0.8600 -1.6042 0.6013
H11 -1.3341 0.6013 1.2383   1.5358 -0.9770 0.6013
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 Cl6 H7 H8 H9 H10 H11
C1 1.5182 1.5182 1.8124 2.7635 2.7635 1.0882 2.1425 2.1425 2.1598 2.1598
C2 1.5182 2.5906 2.6561 3.4784 1.7882 2.1603 3.4860 1.0858 2.7569 1.0885
C3 1.5182 2.5906 2.6561 1.7882 3.4784 2.1603 1.0858 3.4860 1.0885 2.7569
Cl4 1.8124 2.6561 2.6561 4.3147 4.3147 2.3600 2.6910 2.6910 2.9653 2.9653
Cl5 2.7635 3.4784 1.7882 4.3147 3.4360 2.9015 2.3371 4.4739 2.3604 3.7525
Cl6 2.7635 1.7882 3.4784 4.3147 3.4360 2.9015 4.4739 2.3371 3.7525 2.3604
H7 1.0882 2.1603 2.1603 2.3600 2.9015 2.9015 2.5398 2.5398 3.0617 3.0617
H8 2.1425 3.4860 1.0858 2.6910 2.3371 4.4739 2.5398 4.2359 1.7708 3.6913
H9 2.1425 1.0858 3.4860 2.6910 4.4739 2.3371 2.5398 4.2359 3.6913 1.7708
H10 2.1598 2.7569 1.0885 2.9653 2.3604 3.7525 3.0617 1.7708 3.6913 2.4765
H11 2.1598 1.0885 2.7569 2.9653 3.7525 2.3604 3.0617 3.6913 1.7708 2.4765
Maximum atom distance is 4.4739Å 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 113.149 C1 C3 Cl5 113.149
C2 C1 C3 117.122 C2 C1 Cl4 105.443
C3 C1 Cl4 105.443
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.611 C1 C2 H11 110.829
C1 C3 H8 109.611 C1 C3 H10 110.829
C2 C1 H7 110.880 C3 C1 H7 110.880
Cl4 C1 H7 106.198 Cl5 C3 H8 106.228
Cl5 C3 H10 107.789 Cl6 C2 H9 106.228
Cl6 C2 H11 107.789 H8 C3 H10 109.063
H9 C2 H11 109.063

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