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
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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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 CH3CHCl2 (Ethane, 1,1-dichloro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.21453 0.10728 0.07583
Rotational Constants from 1997Sug/Kat:487
Calculated rotational constants for CH3CHCl2 (Ethane, 1,1-dichloro-).

Point Group Cs

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
rCH 1.090 1 3 1976Hellwege(II/7) !assumed
rCCl 1.766 1 4 1976Hellwege(II/7)
rCC 1.540 1 2 1976Hellwege(II/7)
aHCH 110.2 6 2 7 1976Hellwege(II/7) !assumed
aHCC 111.3 1 2 6 1976Hellwege(II/7) !assumed
aClCCl 112 4 1 5 1976Hellwege(II/7)
aCCCl 111 2 1 4 1976Hellwege(II/7)
dClCCH 118.4826 3 1 2 4 1976Hellwege(II/7) Cl to H on same C, from symmetry
dHCCH 120.1005 6 2 1 7 1976Hellwege(II/7) asymmetric Hs, from HF/6-31G*
picture of Ethane, 1,1-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 4
C-C 1
C-Cl 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5325 0.0000
C2 -1.4864 0.9353 0.0000
H3 0.6478 1.4091 0.0000
Cl4 0.4081 -0.3922 1.4482
Cl5 0.4081 -0.3922 -1.4482
H6 -2.1342 0.0587 0.0000
H7 -1.7353 1.5304 0.8786
H8 -1.7353 1.5304 -0.8786

Atom - Atom Distances (Å)

  C1 C2 H3 Cl4 Cl5 H6 H7 H8

Calculated geometries for CH3CHCl2 (Ethane, 1,1-dichloro-).
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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