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Geometry for CH3CCl2CH3 (Propane, 2,2-dichloro-) 1A1 C2V

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

HF/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3400   0.0000 0.3400 0.0000
Cl2 1.4577 0.0000 -0.7183   1.4577 -0.7183 0.0000
Cl3 -1.4577 0.0000 -0.7183   -1.4577 -0.7183 0.0000
C4 0.0000 1.2689 1.1742   0.0000 1.1742 1.2689
C5 0.0000 -1.2689 1.1742   0.0000 1.1742 -1.2689
H6 0.0000 2.1454 0.5409   0.0000 0.5409 2.1454
H7 0.0000 -2.1454 0.5409   0.0000 0.5409 -2.1454
H8 -0.8833 1.2870 1.8023   -0.8833 1.8023 1.2870
H9 0.8833 1.2870 1.8023   0.8833 1.8023 1.2870
H10 0.8833 -1.2870 1.8023   0.8833 1.8023 -1.2870
H11 -0.8833 -1.2870 1.8023   -0.8833 1.8023 -1.2870
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8014 1.8014 1.5185 1.5185 2.1547 2.1547 2.1389 2.1389 2.1389 2.1389
Cl2 1.8014 2.9154 2.7049 2.7049 2.8832 2.8832 3.6729 2.8878 2.8878 3.6729
Cl3 1.8014 2.9154 2.7049 2.7049 2.8832 2.8832 2.8878 3.6729 3.6729 2.8878
C4 1.5185 2.7049 2.7049 2.5377 1.0813 3.4725 1.0840 1.0840 2.7762 2.7762
C5 1.5185 2.7049 2.7049 2.5377 3.4725 1.0813 2.7762 2.7762 1.0840 1.0840
H6 2.1547 2.8832 2.8832 1.0813 3.4725 4.2907 1.7630 1.7630 3.7620 3.7620
H7 2.1547 2.8832 2.8832 3.4725 1.0813 4.2907 3.7620 3.7620 1.7630 1.7630
H8 2.1389 3.6729 2.8878 1.0840 2.7762 1.7630 3.7620 1.7667 3.1220 2.5740
H9 2.1389 2.8878 3.6729 1.0840 2.7762 1.7630 3.7620 1.7667 2.5740 3.1220
H10 2.1389 2.8878 3.6729 2.7762 1.0840 3.7620 1.7630 3.1220 2.5740 1.7667
H11 2.1389 3.6729 2.8878 2.7762 1.0840 3.7620 1.7630 2.5740 3.1220 1.7667
Maximum atom distance is 4.2907Å 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 108.040 Cl2 C1 C4 108.828
Cl2 C1 C5 108.828 Cl3 C1 C4 108.828
Cl3 C1 C5 108.828 C4 C1 C5 113.359
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.831 C1 C4 H8 109.406
C1 C4 H9 109.406 C1 C5 H7 110.831
C1 C5 H10 109.406 C1 C5 H11 109.406
H6 C4 H8 109.011 H6 C4 H9 109.011
H7 C5 H10 109.011 H7 C5 H11 109.011
H8 C4 H9 109.151 H10 C5 H11 109.151

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