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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
A B C
  0.07914  
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
C11.55001.09301.09301.09302.72662.72662.7266
C21.55002.17402.17402.17401.76701.76701.7670
H31.09302.17401.78491.78493.69052.91552.9155
H41.09302.17401.78491.78492.91553.69062.9155
H51.09302.17401.78491.78492.91552.91553.6906
Cl62.72661.76703.69052.91552.91552.86862.8686
Cl72.72661.76702.91553.69062.91552.86862.8686
Cl82.72661.76702.91552.91553.69062.86862.8686

Calculated geometries for CH3CCl3 (Ethane, 1,1,1-trichloro-).


References
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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

Got a better number? Please email us at cccbdb@nist.gov


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