National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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

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