|
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
MP2/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5658 |
0.1479 |
0.3141 |
|
-0.5642 |
0.1520 |
0.3150 |
| C2 |
-0.7198 |
-0.5034 |
-0.2670 |
|
0.7165 |
-0.5081 |
-0.2669 |
| F3 |
0.4006 |
0.2534 |
1.6926 |
|
-0.3949 |
0.2618 |
1.6927 |
| Cl4 |
1.9598 |
-0.9022 |
-0.0276 |
|
-1.9646 |
-0.8920 |
-0.0193 |
| Cl5 |
0.8027 |
1.7559 |
-0.3890 |
|
-0.7945 |
1.7586 |
-0.3935 |
| Cl6 |
-2.1636 |
0.3555 |
0.2860 |
|
2.1661 |
0.3452 |
0.2792 |
| F7 |
-0.6486 |
-0.4870 |
-1.6413 |
|
0.6418 |
-0.4965 |
-1.6411 |
| F8 |
-0.7806 |
-1.8135 |
0.1641 |
|
0.7715 |
-1.8170 |
0.1689 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5539 |
1.3924 |
1.7785 |
1.7709 |
2.7374 |
2.3877 |
2.3838 |
| C2 |
1.5539 |
| 2.3808 |
2.7198 |
2.7272 |
1.7686 |
1.3763 |
1.3806 |
| F3 |
1.3924 |
2.3808 |
| 2.5934 |
2.5986 |
2.9264 |
3.5727 |
2.8291 |
| Cl4 |
1.7785 |
2.7198 |
2.5934 |
| 2.9215 |
4.3224 |
3.0952 |
2.8944 |
| Cl5 |
1.7709 |
2.7272 |
2.5986 |
2.9215 |
| 3.3490 |
2.9504 |
3.9438 |
| Cl6 |
2.7374 |
1.7686 |
2.9264 |
4.3224 |
3.3490 |
| 2.5923 |
2.5753 |
| F7 |
2.3877 |
1.3763 |
3.5727 |
3.0952 |
2.9504 |
2.5923 |
| 2.2442 |
| F8 |
2.3838 |
1.3806 |
2.8291 |
2.8944 |
3.9438 |
2.5753 |
2.2442 |
|
Maximum atom distance is 4.3224Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.788 |
|
C1 |
C2 |
F7 |
109.001 |
|
C1 |
C2 |
F8 |
108.505 |
|
C2 |
C1 |
F3 |
107.687 |
|
C2 |
C1 |
Cl4 |
109.221 |
|
C2 |
C1 |
Cl5 |
110.047 |
|
F3 |
C1 |
Cl4 |
109.145 |
|
F3 |
C1 |
Cl5 |
109.887 |
|
Cl4 |
C1 |
Cl5 |
110.791 |
|
Cl6 |
C2 |
F7 |
110.410 |
|
Cl6 |
C2 |
F8 |
109.105 |
|
F7 |
C2 |
F8 |
108.988 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.