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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 CF3CF2Cl (pentafluorochloroethane)
1A' CS
1910171554
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 INChIKey=RFCAUADVODFSLZ-UHFFFAOYSA-N
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0862 |
-0.6425 |
0.0000 |
|
-0.4512 |
0.4654 |
0.0000 |
| C2 |
-0.6317 |
0.7454 |
0.0000 |
|
0.9511 |
-0.2239 |
0.0000 |
| Cl3 |
1.8612 |
-0.4551 |
0.0000 |
|
-1.7672 |
-0.7403 |
0.0000 |
| F4 |
-0.2992 |
-1.3231 |
1.0875 |
|
-0.5458 |
1.2418 |
1.0875 |
| F5 |
-0.2992 |
-1.3231 |
-1.0875 |
|
-0.5458 |
1.2418 |
-1.0875 |
| F6 |
-1.9549 |
0.5518 |
0.0000 |
|
1.9001 |
0.7182 |
0.0000 |
| F7 |
-0.2992 |
1.4427 |
1.0877 |
|
1.0981 |
-0.9823 |
1.0877 |
| F8 |
-0.2992 |
1.4427 |
-1.0877 |
|
1.0981 |
-0.9823 |
-1.0877 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5625 |
1.7848 |
1.3396 |
1.3396 |
2.3649 |
2.3831 |
2.3831 |
| C2 |
1.5625 |
| 2.7669 |
2.3604 |
2.3604 |
1.3373 |
1.3341 |
1.3341 |
| Cl3 |
1.7848 |
2.7669 |
| 2.5697 |
2.5697 |
3.9467 |
3.0744 |
3.0744 |
| F4 |
1.3396 |
2.3604 |
2.5697 |
| 2.1751 |
2.7275 |
2.7657 |
3.5186 |
| F5 |
1.3396 |
2.3604 |
2.5697 |
2.1751 |
| 2.7275 |
3.5186 |
2.7657 |
| F6 |
2.3649 |
1.3373 |
3.9467 |
2.7275 |
2.7275 |
| 2.1721 |
2.1721 |
| F7 |
2.3831 |
1.3341 |
3.0744 |
2.7657 |
3.5186 |
2.1721 |
| 2.1754 |
| F8 |
2.3831 |
1.3341 |
3.0744 |
3.5186 |
2.7657 |
2.1721 |
2.1754 |
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Maximum atom distance is 3.9467Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.032 |
|
C1 |
C2 |
F7 |
110.470 |
|
C1 |
C2 |
F8 |
110.470 |
|
C2 |
C1 |
Cl3 |
111.327 |
|
C2 |
C1 |
F4 |
108.606 |
|
C2 |
C1 |
F5 |
108.606 |
|
Cl3 |
C1 |
F4 |
109.844 |
|
Cl3 |
C1 |
F5 |
109.844 |
|
F4 |
C1 |
F5 |
108.553 |
|
F6 |
C2 |
F7 |
108.799 |
|
F6 |
C2 |
F8 |
108.799 |
|
F7 |
C2 |
F8 |
109.233 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.