National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 CH3CCl3 (Ethane, 1,1,1-trichloro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1952Gho/Tra:605
Calculated rotational constants for CH3CCl3 (Ethane, 1,1,1-trichloro-).

Point Group C3v

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 1.093 1 3 1952Gho/Tra:605
rCCl 1.767 2 6 1952Gho/Tra:605
rCC 1.550 1 2 1952Gho/Tra:605
aHCH 109.467 3 1 4 1952Gho/Tra:605
aClCCl 110.4 6 2 7 1952Gho/Tra:605
aHCC 109.475 2 1 3 1952Gho/Tra:605 from symmetry
aCCCl 108.53 1 2 6 1952Gho/Tra:605 From symmetry
picture of Ethane, 1,1,1-trichloro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C-Cl 3
C-C 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.7980
C2 0.0000 0.0000 0.2480
H3 0.0000 -1.0305 2.1623
H4 0.8925 0.5153 2.1623
H5 -0.8925 0.5153 2.1623
Cl6 0.0000 1.6562 -0.3679
Cl7 -1.4343 -0.8281 -0.3679
Cl8 1.4343 -0.8281 -0.3679

Atom - Atom Distances (Å)

  C1 C2 H3 H4 H5 Cl6 Cl7 Cl8

Calculated geometries for CH3CCl3 (Ethane, 1,1,1-trichloro-).
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squib reference DOI
1952Gho/Tra:605 Ghosh, S., Trambarulo, R., Gordy, W., Microwave Spectra and Molecular Structures of Fluoroform, Chloroform, and Methyl Chloroform, J. of Chem. Phys., Vol. 20, #4, pgs. 605-607 10.1063/1.1700501

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