|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)
1A C1
1910171554
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 INChIKey=AJDIZQLSFPQPEY-UHFFFAOYSA-N
QCISD/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5345 |
0.1466 |
0.3456 |
|
-0.5329 |
0.1507 |
0.3465 |
| C2 |
-0.6740 |
-0.5550 |
-0.2917 |
|
0.6702 |
-0.5597 |
-0.2915 |
| F3 |
0.3627 |
0.2260 |
1.7089 |
|
-0.3571 |
0.2340 |
1.7090 |
| Cl4 |
2.0728 |
-0.8682 |
-0.0168 |
|
-2.0776 |
-0.8569 |
-0.0085 |
| Cl5 |
0.7404 |
1.8575 |
-0.3715 |
|
-0.7312 |
1.8603 |
-0.3761 |
| Cl6 |
-2.2616 |
0.2849 |
0.2767 |
|
2.2639 |
0.2735 |
0.2700 |
| F7 |
-0.5923 |
-0.4978 |
-1.6548 |
|
0.5854 |
-0.5068 |
-1.6546 |
| F8 |
-0.7193 |
-1.8629 |
0.1207 |
|
0.7094 |
-1.8664 |
0.1254 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5359 |
1.3764 |
1.8781 |
1.8666 |
2.8005 |
2.3847 |
2.3792 |
| C2 |
1.5359 |
| 2.3848 |
2.7782 |
2.7977 |
1.8840 |
1.3667 |
1.3721 |
| F3 |
1.3764 |
2.3848 |
| 2.6645 |
2.6706 |
2.9903 |
3.5708 |
2.8385 |
| Cl4 |
1.8781 |
2.7782 |
2.6645 |
| 3.0546 |
4.4948 |
3.1501 |
2.9672 |
| Cl5 |
1.8666 |
2.7977 |
2.6706 |
3.0546 |
| 3.4505 |
2.9951 |
4.0268 |
| Cl6 |
2.8005 |
1.8840 |
2.9903 |
4.4948 |
3.4505 |
| 2.6702 |
2.6489 |
| F7 |
2.3847 |
1.3667 |
3.5708 |
3.1501 |
2.9951 |
2.6702 |
| 2.2433 |
| F8 |
2.3792 |
1.3721 |
2.8385 |
2.9672 |
4.0268 |
2.6489 |
2.2433 |
|
Maximum atom distance is 4.4948Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
109.525 |
|
C1 |
C2 |
F7 |
110.349 |
|
C1 |
C2 |
F8 |
109.674 |
|
C2 |
C1 |
F3 |
109.826 |
|
C2 |
C1 |
Cl4 |
108.516 |
|
C2 |
C1 |
Cl5 |
110.248 |
|
F3 |
C1 |
Cl4 |
108.941 |
|
F3 |
C1 |
Cl5 |
109.960 |
|
Cl4 |
C1 |
Cl5 |
109.317 |
|
Cl6 |
C2 |
F7 |
109.426 |
|
Cl6 |
C2 |
F8 |
107.844 |
|
F7 |
C2 |
F8 |
109.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.