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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 0.4327 0.5700 0.0000   0.6632 0.0000 0.2690
C2 -0.3088 0.2756 1.3002   0.1855 1.3002 -0.3700
C3 -0.3088 0.2756 -1.3002   0.1855 -1.3002 -0.3700
Cl4 0.7367 2.3589 0.0000   2.4694 0.0000 0.0955
Cl5 -0.3088 -1.4614 -1.7350   -1.4914 -1.7350 0.0834
Cl6 -0.3088 -1.4614 1.7350   -1.4914 1.7350 0.0834
H7 1.4060 0.1076 0.0000   0.4708 0.0000 1.3292
H8 0.1761 0.7830 -2.1157   0.8018 -2.1157 -0.0344
H9 0.1761 0.7830 2.1157   0.8018 2.1157 -0.0344
H10 -1.3380 0.5937 -1.2400   0.2238 -1.2400 -1.4465
H11 -1.3380 0.5937 1.2400   0.2238 1.2400 -1.4465
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 Cl6 H7 H8 H9 H10 H11
C1 1.5254 1.5254 1.8146 2.7725 2.7725 1.0775 2.1418 2.1418 2.1618 2.1618
C2 1.5254 2.6003 2.6690 3.4970 1.7906 2.1585 3.4872 1.0759 2.7591 1.0789
C3 1.5254 2.6003 2.6690 1.7906 3.4970 2.1585 1.0759 3.4872 1.0789 2.7591
Cl4 1.8146 2.6690 2.6690 4.3241 4.3241 2.3487 2.6971 2.6971 2.9930 2.9930
Cl5 2.7725 3.4970 1.7906 4.3241 3.4699 2.9004 2.3275 4.4833 2.3511 3.7594
Cl6 2.7725 1.7906 3.4970 4.3241 3.4699 2.9004 4.4833 2.3275 3.7594 2.3511
H7 1.0775 2.1585 2.1585 2.3487 2.9004 2.9004 2.5387 2.5387 3.0501 3.0501
H8 2.1418 3.4872 1.0759 2.6971 2.3275 4.4833 2.5387 4.2314 1.7593 3.6863
H9 2.1418 1.0759 3.4872 2.6971 4.4833 2.3275 2.5387 4.2314 3.6863 1.7593
H10 2.1618 2.7591 1.0789 2.9930 2.3511 3.7594 3.0501 1.7593 3.6863 2.4799
H11 2.1618 1.0789 2.7591 2.9930 3.7594 2.3511 3.0501 3.6863 1.7593 2.4799
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 113.214 C1 C3 Cl5 113.214
C2 C1 C3 116.932 C2 C1 Cl4 105.765
C3 C1 Cl4 105.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.634 C1 C2 H11 111.054
C1 C3 H8 109.634 C1 C3 H10 111.054
C2 C1 H7 110.870 C3 C1 H7 110.870
Cl4 C1 H7 105.769 Cl5 C3 H8 105.866
Cl5 C3 H10 107.429 Cl6 C2 H9 105.866
Cl6 C2 H11 107.429 H8 C3 H10 109.461
H9 C2 H11 109.461

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