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Listing of experimental geometry data for CHClCCl2 (Trichloroethylene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.13162 0.05115 0.03681
Rotational Constants from 1998Kis/Bia:10263
Calculated rotational constants for CHClCCl2 (Trichloroethylene).

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
rCC 1.337 1 2 1996KIS/PSZ:125
rCCl 1.720 2 5 1996KIS/PSZ:125 Cl cis to H
rCH 1.080 1 3 1996KIS/PSZ:125
aCCCl 120.1 1 2 5 1996KIS/PSZ:125
aCCCl 124.4 1 2 6 1996KIS/PSZ:125
aHCC 120.6 2 1 3 1996KIS/PSZ:125
rCCl 1.712 2 6 1996KIS/PSZ:125 Cl trans to H
rCCl 1.714 1 4 1996KIS/PSZ:125
aCCCl 122.5 2 1 4 1996KIS/PSZ:125
picture of Trichloroethylene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C=C 1
C-Cl 3
Atom x (Å) y (Å) z (Å)
C1 -1.0601 -0.3741 0.0000
C2 0.0000 0.4407 0.0000
H3 -2.0625 0.0280 0.0000
Cl4 -0.9094 -2.0814 0.0000
Cl5 -0.2228 2.1462 0.0000
Cl6 1.6277 -0.0899 0.0000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.33701.08001.71402.65572.7028
C21.33702.10332.68101.72001.7120
H31.08002.10332.40402.80553.6920
Cl41.71402.68102.40404.28303.2253
Cl52.65571.72002.80554.28302.9025
Cl62.70281.71203.69203.22532.9025

Calculated geometries for CHClCCl2 (Trichloroethylene).
References
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squib reference DOI
1996KIS/PSZ:125 Z Kisiel, L. Pszczolkowski, "Assignment and Analysis of the mm-wave Rotational Spectrum of Trichloroethylene: Observation of a New, Extended R-band and an Overview of High -J,R-Type Bands" J. Mol. Spect. 178, 125-137 (1996) 10.1006/jmsp.1996.0165
1998Kis/Bia:10263 Z Kisiel, E Bialkowska-Jaworska, L Pszczolkowski Nuclear quadrupole coupling in Cl2C=CHCl and Cl2C=CH2: Evidence for systematic differences in orientations between internuclear and field gradient axes for terminal quadrupolar nuclei" J. Chem. Phys. 109(3) 10263-10272, 1998 10.1063/1.477722

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