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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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0944 |
-0.6318 |
0.0000 |
|
-0.4459 |
0.4575 |
0.0000 |
| C2 |
-0.6237 |
0.7355 |
0.0000 |
|
0.9360 |
-0.2321 |
0.0000 |
| Cl3 |
1.8408 |
-0.4480 |
0.0000 |
|
-1.7554 |
-0.7126 |
0.0000 |
| F4 |
-0.2966 |
-1.3074 |
1.0848 |
|
-0.5237 |
1.2342 |
1.0848 |
| F5 |
-0.2966 |
-1.3074 |
-1.0848 |
|
-0.5237 |
1.2342 |
-1.0848 |
| F6 |
-1.9378 |
0.5319 |
0.0000 |
|
1.8831 |
0.7012 |
0.0000 |
| F7 |
-0.2966 |
1.4300 |
1.0829 |
|
1.0766 |
-0.9869 |
1.0829 |
| F8 |
-0.2966 |
1.4300 |
-1.0829 |
|
1.0766 |
-0.9869 |
-1.0829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5444 |
1.7561 |
1.3364 |
1.3364 |
2.3417 |
2.3615 |
2.3615 |
| C2 |
1.5444 |
| 2.7340 |
2.3361 |
2.3361 |
1.3297 |
1.3274 |
1.3274 |
| Cl3 |
1.7561 |
2.7340 |
| 2.5463 |
2.5463 |
3.9035 |
3.0443 |
3.0443 |
| F4 |
1.3364 |
2.3361 |
2.5463 |
| 2.1696 |
2.6932 |
2.7375 |
3.4918 |
| F5 |
1.3364 |
2.3361 |
2.5463 |
2.1696 |
| 2.6932 |
3.4918 |
2.7375 |
| F6 |
2.3417 |
1.3297 |
3.9035 |
2.6932 |
2.6932 |
| 2.1616 |
2.1616 |
| F7 |
2.3615 |
1.3274 |
3.0443 |
2.7375 |
3.4918 |
2.1616 |
| 2.1657 |
| F8 |
2.3615 |
1.3274 |
3.0443 |
3.4918 |
2.7375 |
2.1616 |
2.1657 |
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Maximum atom distance is 3.9035Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.901 |
|
C1 |
C2 |
F7 |
110.404 |
|
C1 |
C2 |
F8 |
110.404 |
|
C2 |
C1 |
Cl3 |
111.700 |
|
C2 |
C1 |
F4 |
108.154 |
|
C2 |
C1 |
F5 |
108.154 |
|
Cl3 |
C1 |
F4 |
110.111 |
|
Cl3 |
C1 |
F5 |
110.111 |
|
F4 |
C1 |
F5 |
108.524 |
|
F6 |
C2 |
F7 |
108.885 |
|
F6 |
C2 |
F8 |
108.885 |
|
F7 |
C2 |
F8 |
109.328 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.