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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 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
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5739 |
0.1501 |
0.3087 |
|
-0.5724 |
0.1540 |
0.3094 |
| C2 |
-0.7215 |
-0.5278 |
-0.2310 |
|
0.7185 |
-0.5321 |
-0.2306 |
| F3 |
0.4600 |
0.2440 |
1.6386 |
|
-0.4549 |
0.2526 |
1.6387 |
| Cl4 |
1.9628 |
-0.8813 |
-0.0742 |
|
-1.9670 |
-0.8725 |
-0.0660 |
| Cl5 |
0.7828 |
1.7607 |
-0.3808 |
|
-0.7756 |
1.7628 |
-0.3860 |
| Cl6 |
-2.1652 |
0.3858 |
0.2269 |
|
2.1675 |
0.3767 |
0.2202 |
| F7 |
-0.6561 |
-0.6325 |
-1.5556 |
|
0.6494 |
-0.6417 |
-1.5546 |
| F8 |
-0.8019 |
-1.7496 |
0.2962 |
|
0.7946 |
-1.7521 |
0.3013 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5585 |
1.3381 |
1.7719 |
1.7644 |
2.7504 |
2.3666 |
2.3456 |
| C2 |
1.5585 |
| 2.3424 |
2.7120 |
2.7428 |
1.7687 |
1.3304 |
1.3330 |
| F3 |
1.3381 |
2.3424 |
| 2.5413 |
2.5461 |
2.9840 |
3.4953 |
2.7146 |
| Cl4 |
1.7719 |
2.7120 |
2.5413 |
| 2.9098 |
4.3285 |
3.0191 |
2.9215 |
| Cl5 |
1.7644 |
2.7428 |
2.5461 |
2.9098 |
| 3.3091 |
3.0296 |
3.9105 |
| Cl6 |
2.7504 |
1.7687 |
2.9840 |
4.3285 |
3.3091 |
| 2.5479 |
2.5344 |
| F7 |
2.3666 |
1.3304 |
3.4953 |
3.0191 |
3.0296 |
2.5479 |
| 2.1676 |
| F8 |
2.3456 |
1.3330 |
2.7146 |
2.9215 |
3.9105 |
2.5344 |
2.1676 |
|
Maximum atom distance is 4.3285Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.351 |
|
C1 |
C2 |
F7 |
109.761 |
|
C1 |
C2 |
F8 |
108.174 |
|
C2 |
C1 |
F3 |
107.692 |
|
C2 |
C1 |
Cl4 |
108.876 |
|
C2 |
C1 |
Cl5 |
111.114 |
|
F3 |
C1 |
Cl4 |
108.802 |
|
F3 |
C1 |
Cl5 |
109.539 |
|
Cl4 |
C1 |
Cl5 |
110.739 |
|
Cl6 |
C2 |
F7 |
109.787 |
|
Cl6 |
C2 |
F8 |
108.773 |
|
F7 |
C2 |
F8 |
108.942 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.