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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2Cl4 (Tetrachloroethylene)
1Ag D2H
1910171554
InChI=1S/C2Cl4/c3-1(4)2(5)6 INChIKey=CYTYCFOTNPOANT-UHFFFAOYSA-N
MP3/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7008 |
|
0.7008 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7008 |
|
-0.7008 |
0.0000 |
0.0000 |
| Cl3 |
0.0000 |
1.3642 |
1.4966 |
|
1.4966 |
1.3642 |
0.0000 |
| Cl4 |
0.0000 |
-1.3642 |
1.4966 |
|
1.4966 |
-1.3642 |
0.0000 |
| Cl5 |
0.0000 |
-1.3642 |
-1.4966 |
|
-1.4966 |
-1.3642 |
0.0000 |
| Cl6 |
0.0000 |
1.3642 |
-1.4966 |
|
-1.4966 |
1.3642 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
| C1 |
|
1.4015 |
1.5793 |
1.5793 |
2.5864 |
2.5864 |
| C2 |
1.4015 |
| 2.5864 |
2.5864 |
1.5793 |
1.5793 |
| Cl3 |
1.5793 |
2.5864 |
| 2.7283 |
4.0500 |
2.9932 |
| Cl4 |
1.5793 |
2.5864 |
2.7283 |
| 2.9932 |
4.0500 |
| Cl5 |
2.5864 |
1.5793 |
4.0500 |
2.9932 |
| 2.7283 |
| Cl6 |
2.5864 |
1.5793 |
2.9932 |
4.0500 |
2.7283 |
|
Maximum atom distance is 4.0500Å
between atoms Cl3 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl5 |
120.259 |
|
C1 |
C2 |
Cl6 |
120.259 |
|
C2 |
C1 |
Cl3 |
120.259 |
|
C2 |
C1 |
Cl4 |
120.259 |
|
Cl3 |
C1 |
Cl4 |
119.483 |
|
Cl5 |
C2 |
Cl6 |
119.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.