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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/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3368   0.0000 0.3368 0.0000
Cl2 1.4511 0.0000 -0.7166   1.4511 -0.7166 0.0000
Cl3 -1.4511 0.0000 -0.7166   -1.4511 -0.7166 0.0000
C4 0.0000 1.2669 1.1721   0.0000 1.1721 1.2669
C5 0.0000 -1.2669 1.1721   0.0000 1.1721 -1.2669
H6 0.0000 2.1422 0.5405   0.0000 0.5405 2.1422
H7 0.0000 -2.1422 0.5405   0.0000 0.5405 -2.1422
H8 -0.8818 1.2848 1.7992   -0.8818 1.7992 1.2848
H9 0.8818 1.2848 1.7992   0.8818 1.7992 1.2848
H10 0.8818 -1.2848 1.7992   0.8818 1.7992 -1.2848
H11 -0.8818 -1.2848 1.7992   -0.8818 1.7992 -1.2848
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7932 1.7932 1.5175 1.5175 2.1518 2.1518 2.1370 2.1370 2.1370 2.1370
Cl2 1.7932 2.9023 2.6978 2.6978 2.8766 2.8766 3.6636 2.8816 2.8816 3.6636
Cl3 1.7932 2.9023 2.6978 2.6978 2.8766 2.8766 2.8816 3.6636 3.6636 2.8816
C4 1.5175 2.6978 2.6978 2.5338 1.0794 3.4671 1.0822 1.0822 2.7716 2.7716
C5 1.5175 2.6978 2.6978 2.5338 3.4671 1.0794 2.7716 2.7716 1.0822 1.0822
H6 2.1518 2.8766 2.8766 1.0794 3.4671 4.2844 1.7599 1.7599 3.7558 3.7558
H7 2.1518 2.8766 2.8766 3.4671 1.0794 4.2844 3.7558 3.7558 1.7599 1.7599
H8 2.1370 3.6636 2.8816 1.0822 2.7716 1.7599 3.7558 1.7636 3.1165 2.5695
H9 2.1370 2.8816 3.6636 1.0822 2.7716 1.7599 3.7558 1.7636 2.5695 3.1165
H10 2.1370 2.8816 3.6636 2.7716 1.0822 3.7558 1.7599 3.1165 2.5695 1.7636
H11 2.1370 3.6636 2.8816 2.7716 1.0822 3.7558 1.7599 2.5695 3.1165 1.7636
Maximum atom distance is 4.2844Å 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 108.047 Cl2 C1 C4 108.867
Cl2 C1 C5 108.867 Cl3 C1 C4 108.867
Cl3 C1 C5 108.867 C4 C1 C5 113.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.783 C1 C4 H8 109.435
C1 C4 H9 109.435 C1 C5 H7 110.783
C1 C5 H10 109.435 C1 C5 H11 109.435
H6 C4 H8 109.007 H6 C4 H9 109.007
H7 C5 H10 109.007 H7 C5 H11 109.007
H8 C4 H9 109.148 H10 C5 H11 109.148

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