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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CCl2CH3 (Propane, 2,2-dichloro-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for CH3CCl2CH3 (Propane, 2,2-dichloro-).

Point Group C2v

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCCl 1.799 1 2 1987Kuchitsu(II/15)
rCC 1.523 1 4 1987Kuchitsu(II/15)
rCH 1.101 4 6 1987Kuchitsu(II/15)
aClCCl 108.3 2 1 3 1987Kuchitsu(II/15)
aCCC 113 4 1 5 1987Kuchitsu(II/15)
aHCH 107.2 6 4 8 1987Kuchitsu(II/15)
aCCCl 108.9 2 1 4 1987Kuchitsu(II/15)
aHCC 111.65 1 4 6 1987Kuchitsu(II/15) from symmetry
picture of Propane, 2,2-dichloro-

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 2
C-Cl 2

Atom x (Å) y (Å) z (Å)
C1 0.0001 0.3336 0.0001
Cl2 -1.4570 -0.7216 -0.0026
Cl3 1.4594 -0.7184 -0.0002
C4 0.0002 1.1776 -1.2676
C5 -0.0044 1.1707 1.2724
H6 0.0034 0.5510 -2.1729
H7 -0.8925 1.8190 1.3289
H8 0.8849 1.8308 -1.3206
H9 -0.8877 1.8262 -1.3239
H10 -0.0044 0.5391 2.1742
H11 0.8801 1.8236 1.3321

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C11.79901.79901.52301.52302.18382.18382.18382.18382.18382.1838
Cl21.79902.91642.70762.70492.90912.92343.70632.92602.90473.7042
Cl31.79902.91642.70762.70762.90723.70632.92793.70632.90722.9279
C41.52302.70762.70762.54001.10102.81961.10101.10103.50062.8196
C51.52302.70492.70762.54003.50061.10102.81962.81961.10101.1010
H62.18382.90912.90721.10103.50063.83061.77241.77244.34713.8306
H72.18382.92343.70632.81961.10103.83063.19052.65281.77241.7726
H82.18383.70632.92791.10102.81961.77243.19051.77263.83062.6528
H92.18382.92603.70631.10102.81961.77242.65281.77263.83063.1905
H102.18382.90472.90723.50061.10104.34711.77243.83063.83061.7724
H112.18383.70422.92792.81961.10103.83061.77262.65283.19051.7724

Calculated geometries for CH3CCl2CH3 (Propane, 2,2-dichloro-).


References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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