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Geometry for (Propane, 2,2-dichloro-) 1A1 C2V

1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N

B3LYP/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3547   0.0000 0.3547 0.0000
Cl2 1.4831 0.0000 -0.7234   1.4831 -0.7234 0.0000
Cl3 -1.4831 0.0000 -0.7234   -1.4831 -0.7234 0.0000
C4 0.0000 1.2724 1.1786   0.0000 1.1786 1.2724
C5 0.0000 -1.2724 1.1786   0.0000 1.1786 -1.2724
H6 0.0000 2.1521 0.5383   0.0000 0.5383 2.1521
H7 0.0000 -2.1521 0.5383   0.0000 0.5383 -2.1521
H8 -0.8882 1.2968 1.8118   -0.8882 1.8118 1.2968
H9 0.8882 1.2968 1.8118   0.8882 1.8118 1.2968
H10 0.8882 -1.2968 1.8118   0.8882 1.8118 -1.2968
H11 -0.8882 -1.2968 1.8118   -0.8882 1.8118 -1.2968
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8335 1.8335 1.5159 1.5159 2.1599 2.1599 2.1433 2.1433 2.1433 2.1433
Cl2 1.8335 2.9662 2.7270 2.7270 2.9023 2.9023 3.7057 2.9091 2.9091 3.7057
Cl3 1.8335 2.9662 2.7270 2.7270 2.9023 2.9023 2.9091 3.7057 3.7057 2.9091
C4 1.5159 2.7270 2.7270 2.5449 1.0881 3.4839 1.0911 1.0911 2.7912 2.7912
C5 1.5159 2.7270 2.7270 2.5449 3.4839 1.0881 2.7912 2.7912 1.0911 1.0911
H6 2.1599 2.9023 2.9023 1.0881 3.4839 4.3042 1.7727 1.7727 3.7823 3.7823
H7 2.1599 2.9023 2.9023 3.4839 1.0881 4.3042 3.7823 3.7823 1.7727 1.7727
H8 2.1433 3.7057 2.9091 1.0911 2.7912 1.7727 3.7823 1.7765 3.1437 2.5936
H9 2.1433 2.9091 3.7057 1.0911 2.7912 1.7727 3.7823 1.7765 2.5936 3.1437
H10 2.1433 2.9091 3.7057 2.7912 1.0911 3.7823 1.7727 3.1437 2.5936 1.7765
H11 2.1433 3.7057 2.9091 2.7912 1.0911 3.7823 1.7727 2.5936 3.1437 1.7765
Maximum atom distance is 4.3042Å between atoms H6 and H7.
picture of Propane, 2,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 Cl3 107.974 Cl2 C1 C4 108.638
Cl2 C1 C5 108.638 Cl3 C1 C4 108.638
Cl3 C1 C5 108.638 C4 C1 C5 114.152
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.025 C1 C4 H8 109.522
C1 C4 H9 109.522 C1 C5 H7 111.025
C1 C5 H10 109.522 C1 C5 H11 109.522
H6 C4 H8 108.872 H6 C4 H9 108.872
H7 C5 H10 108.872 H7 C5 H11 108.872
H8 C4 H9 108.994 H10 C5 H11 108.994

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