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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

B2PLYP=FULLultrafine/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 0.3435   0.0000 0.3435 0.0000
Cl2 1.4697 0.0000 -0.7182   1.4697 -0.7182 0.0000
Cl3 -1.4697 0.0000 -0.7182   -1.4697 -0.7182 0.0000
C4 0.0000 1.2703 1.1728   0.0000 1.1728 1.2703
C5 0.0000 -1.2703 1.1728   0.0000 1.1728 -1.2703
H6 0.0000 2.1505 0.5323   0.0000 0.5323 2.1505
H7 0.0000 -2.1505 0.5323   0.0000 0.5323 -2.1505
H8 -0.8896 1.2910 1.8044   -0.8896 1.8044 1.2910
H9 0.8896 1.2910 1.8044   0.8896 1.8044 1.2910
H10 0.8896 -1.2910 1.8044   0.8896 1.8044 -1.2910
H11 -0.8896 -1.2910 1.8044   -0.8896 1.8044 -1.2910
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8131 1.8131 1.5170 1.5170 2.1588 2.1588 2.1429 2.1429 2.1429 2.1429
Cl2 1.8131 2.9394 2.7110 2.7110 2.8893 2.8893 3.6873 2.8925 2.8925 3.6873
Cl3 1.8131 2.9394 2.7110 2.7110 2.8893 2.8893 2.8925 3.6873 3.6873 2.8925
C4 1.5170 2.7110 2.7110 2.5406 1.0886 3.4803 1.0912 1.0912 2.7840 2.7840
C5 1.5170 2.7110 2.7110 2.5406 3.4803 1.0886 2.7840 2.7840 1.0912 1.0912
H6 2.1588 2.8893 2.8893 1.0886 3.4803 4.3010 1.7744 1.7744 3.7754 3.7754
H7 2.1588 2.8893 2.8893 3.4803 1.0886 4.3010 3.7754 3.7754 1.7744 1.7744
H8 2.1429 3.6873 2.8925 1.0912 2.7840 1.7744 3.7754 1.7792 3.1356 2.5819
H9 2.1429 2.8925 3.6873 1.0912 2.7840 1.7744 3.7754 1.7792 2.5819 3.1356
H10 2.1429 2.8925 3.6873 2.7840 1.0912 3.7754 1.7744 3.1356 2.5819 1.7792
H11 2.1429 3.6873 2.8925 2.7840 1.0912 3.7754 1.7744 2.5819 3.1356 1.7792
Maximum atom distance is 4.3010Å 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 108.311 Cl2 C1 C4 108.669
Cl2 C1 C5 108.669 Cl3 C1 C4 108.669
Cl3 C1 C5 108.669 C4 C1 C5 113.726
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.819 C1 C4 H8 109.405
C1 C4 H9 109.405 C1 C5 H7 110.819
C1 C5 H10 109.405 C1 C5 H11 109.405
H6 C4 H8 108.983 H6 C4 H9 108.983
H7 C5 H10 108.983 H7 C5 H11 108.983
H8 C4 H9 109.223 H10 C5 H11 109.223

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