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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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0874 |
-0.6262 |
0.0000 |
|
-0.4498 |
0.4443 |
0.0000 |
| C2 |
-0.6206 |
0.7367 |
0.0000 |
|
0.9405 |
-0.2083 |
0.0000 |
| Cl3 |
1.8309 |
-0.4628 |
0.0000 |
|
-1.7356 |
-0.7445 |
0.0000 |
| F4 |
-0.2975 |
-1.2892 |
1.0657 |
|
-0.5467 |
1.2048 |
1.0657 |
| F5 |
-0.2975 |
-1.2892 |
-1.0657 |
|
-0.5467 |
1.2048 |
-1.0657 |
| F6 |
-1.9130 |
0.5403 |
0.0000 |
|
1.8479 |
0.7328 |
0.0000 |
| F7 |
-0.2975 |
1.4193 |
1.0644 |
|
1.0984 |
-0.9468 |
1.0644 |
| F8 |
-0.2975 |
1.4193 |
-1.0644 |
|
1.0984 |
-0.9468 |
-1.0644 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5359 |
1.7511 |
1.3128 |
1.3128 |
2.3157 |
2.3377 |
2.3377 |
| C2 |
1.5359 |
| 2.7293 |
2.3119 |
2.3119 |
1.3072 |
1.3051 |
1.3051 |
| Cl3 |
1.7511 |
2.7293 |
| 2.5197 |
2.5197 |
3.8760 |
3.0340 |
3.0340 |
| F4 |
1.3128 |
2.3119 |
2.5197 |
| 2.1315 |
2.6632 |
2.7085 |
3.4458 |
| F5 |
1.3128 |
2.3119 |
2.5197 |
2.1315 |
| 2.6632 |
3.4458 |
2.7085 |
| F6 |
2.3157 |
1.3072 |
3.8760 |
2.6632 |
2.6632 |
| 2.1250 |
2.1250 |
| F7 |
2.3377 |
1.3051 |
3.0340 |
2.7085 |
3.4458 |
2.1250 |
| 2.1288 |
| F8 |
2.3377 |
1.3051 |
3.0340 |
3.4458 |
2.7085 |
2.1250 |
2.1288 |
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Maximum atom distance is 3.8760Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.809 |
|
C1 |
C2 |
F7 |
110.485 |
|
C1 |
C2 |
F8 |
110.485 |
|
C2 |
C1 |
Cl3 |
112.099 |
|
C2 |
C1 |
F4 |
108.240 |
|
C2 |
C1 |
F5 |
108.240 |
|
Cl3 |
C1 |
F4 |
109.819 |
|
Cl3 |
C1 |
F5 |
109.819 |
|
F4 |
C1 |
F5 |
108.538 |
|
F6 |
C2 |
F7 |
108.869 |
|
F6 |
C2 |
F8 |
108.869 |
|
F7 |
C2 |
F8 |
109.288 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.