return to home page

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-).

By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
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