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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

B3PW91/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3440   0.0000 0.3440 0.0000
Cl2 1.4776 0.0000 -0.7229   1.4776 -0.7229 0.0000
Cl3 -1.4776 0.0000 -0.7229   -1.4776 -0.7229 0.0000
C4 0.0000 1.2725 1.1818   0.0000 1.1818 1.2725
C5 0.0000 -1.2725 1.1818   0.0000 1.1818 -1.2725
H6 0.0000 2.1555 0.5378   0.0000 0.5378 2.1555
H7 0.0000 -2.1555 0.5378   0.0000 0.5378 -2.1555
H8 -0.8942 1.2876 1.8142   -0.8942 1.8142 1.2876
H9 0.8942 1.2876 1.8142   0.8942 1.8142 1.2876
H10 0.8942 -1.2876 1.8142   0.8942 1.8142 -1.2876
H11 -0.8942 -1.2876 1.8142   -0.8942 1.8142 -1.2876
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8225 1.8225 1.5236 1.5236 2.1642 2.1642 2.1492 2.1492 2.1492 2.1492
Cl2 1.8225 2.9552 2.7259 2.7259 2.9015 2.9015 3.7040 2.9043 2.9043 3.7040
Cl3 1.8225 2.9552 2.7259 2.7259 2.9015 2.9015 2.9043 3.7040 3.7040 2.9043
C4 1.5236 2.7259 2.7259 2.5451 1.0929 3.4880 1.0953 1.0953 2.7845 2.7845
C5 1.5236 2.7259 2.7259 2.5451 3.4880 1.0929 2.7845 2.7845 1.0953 1.0953
H6 2.1642 2.9015 2.9015 1.0929 3.4880 4.3111 1.7839 1.7839 3.7794 3.7794
H7 2.1642 2.9015 2.9015 3.4880 1.0929 4.3111 3.7794 3.7794 1.7839 1.7839
H8 2.1492 3.7040 2.9043 1.0953 2.7845 1.7839 3.7794 1.7884 3.1352 2.5752
H9 2.1492 2.9043 3.7040 1.0953 2.7845 1.7839 3.7794 1.7884 2.5752 3.1352
H10 2.1492 2.9043 3.7040 2.7845 1.0953 3.7794 1.7839 3.1352 2.5752 1.7884
H11 2.1492 3.7040 2.9043 2.7845 1.0953 3.7794 1.7839 2.5752 3.1352 1.7884
Maximum atom distance is 4.3111Å 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 108.342 Cl2 C1 C4 108.778
Cl2 C1 C5 108.778 Cl3 C1 C4 108.778
Cl3 C1 C5 108.778 C4 C1 C5 113.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.534 C1 C4 H8 109.207
C1 C4 H9 109.207 C1 C5 H7 110.534
C1 C5 H10 109.207 C1 C5 H11 109.207
H6 C4 H8 109.216 H6 C4 H9 109.216
H7 C5 H10 109.216 H7 C5 H11 109.216
H8 C4 H9 109.445 H10 C5 H11 109.445

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