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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
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0901 |
-0.6459 |
0.0000 |
|
-0.4587 |
0.4636 |
0.0000 |
| C2 |
-0.6310 |
0.7504 |
0.0000 |
|
0.9546 |
-0.2238 |
0.0000 |
| Cl3 |
1.8549 |
-0.4598 |
0.0000 |
|
-1.7614 |
-0.7414 |
0.0000 |
| F4 |
-0.2958 |
-1.3299 |
1.0914 |
|
-0.5586 |
1.2426 |
1.0914 |
| F5 |
-0.2958 |
-1.3299 |
-1.0914 |
|
-0.5586 |
1.2426 |
-1.0914 |
| F6 |
-1.9598 |
0.5596 |
0.0000 |
|
1.9051 |
0.7242 |
0.0000 |
| F7 |
-0.2958 |
1.4495 |
1.0916 |
|
1.1043 |
-0.9844 |
1.0916 |
| F8 |
-0.2958 |
1.4495 |
-1.0916 |
|
1.1043 |
-0.9844 |
-1.0916 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5716 |
1.7746 |
1.3446 |
1.3446 |
2.3782 |
2.3940 |
2.3940 |
| C2 |
1.5716 |
| 2.7648 |
2.3730 |
2.3730 |
1.3425 |
1.3389 |
1.3389 |
| Cl3 |
1.7746 |
2.7648 |
| 2.5640 |
2.5640 |
3.9486 |
3.0761 |
3.0761 |
| F4 |
1.3446 |
2.3730 |
2.5640 |
| 2.1828 |
2.7441 |
2.7794 |
3.5342 |
| F5 |
1.3446 |
2.3730 |
2.5640 |
2.1828 |
| 2.7441 |
3.5342 |
2.7794 |
| F6 |
2.3782 |
1.3425 |
3.9486 |
2.7441 |
2.7441 |
| 2.1800 |
2.1800 |
| F7 |
2.3940 |
1.3389 |
3.0761 |
2.7794 |
3.5342 |
2.1800 |
| 2.1831 |
| F8 |
2.3940 |
1.3389 |
3.0761 |
3.5342 |
2.7794 |
2.1800 |
2.1831 |
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Maximum atom distance is 3.9486Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.908 |
|
C1 |
C2 |
F7 |
110.481 |
|
C1 |
C2 |
F8 |
110.481 |
|
C2 |
C1 |
Cl3 |
111.320 |
|
C2 |
C1 |
F4 |
108.845 |
|
C2 |
C1 |
F5 |
108.845 |
|
Cl3 |
C1 |
F4 |
109.522 |
|
Cl3 |
C1 |
F5 |
109.522 |
|
F4 |
C1 |
F5 |
108.741 |
|
F6 |
C2 |
F7 |
108.851 |
|
F6 |
C2 |
F8 |
108.851 |
|
F7 |
C2 |
F8 |
109.232 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.