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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
BLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0841 |
-0.6433 |
0.0000 |
|
-0.4597 |
0.4579 |
0.0000 |
C2 |
-0.6378 |
0.7521 |
0.0000 |
|
0.9645 |
-0.2056 |
0.0000 |
Cl3 |
1.8854 |
-0.4655 |
0.0000 |
|
-1.7768 |
-0.7837 |
0.0000 |
F4 |
-0.3030 |
-1.3343 |
1.1023 |
|
-0.5755 |
1.2414 |
1.1023 |
F5 |
-0.3030 |
-1.3343 |
-1.1023 |
|
-0.5755 |
1.2414 |
-1.1023 |
F6 |
-1.9802 |
0.5542 |
0.0000 |
|
1.9061 |
0.7713 |
0.0000 |
F7 |
-0.3030 |
1.4605 |
1.1027 |
|
1.1324 |
-0.9710 |
1.1027 |
F8 |
-0.3030 |
1.4605 |
-1.1027 |
|
1.1324 |
-0.9710 |
-1.1027 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5711 |
1.8101 |
1.3573 |
1.3573 |
2.3865 |
2.4067 |
2.4067 |
C2 |
1.5711 |
| 2.8016 |
2.3834 |
2.3834 |
1.3569 |
1.3528 |
1.3528 |
Cl3 |
1.8101 |
2.8016 |
| 2.5998 |
2.5998 |
3.9978 |
3.1168 |
3.1168 |
F4 |
1.3573 |
2.3834 |
2.5998 |
| 2.2046 |
2.7558 |
2.7949 |
3.5600 |
F5 |
1.3573 |
2.3834 |
2.5998 |
2.2046 |
| 2.7558 |
3.5600 |
2.7949 |
F6 |
2.3865 |
1.3569 |
3.9978 |
2.7558 |
2.7558 |
| 2.2023 |
2.2023 |
F7 |
2.4067 |
1.3528 |
3.1168 |
2.7949 |
3.5600 |
2.2023 |
| 2.2054 |
F8 |
2.4067 |
1.3528 |
3.1168 |
3.5600 |
2.7949 |
2.2023 |
2.2054 |
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Maximum atom distance is 3.9978Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.966 |
|
C1 |
C2 |
F7 |
110.574 |
C1 |
C2 |
F8 |
110.574 |
|
C2 |
C1 |
Cl3 |
111.713 |
C2 |
C1 |
F4 |
108.732 |
|
C2 |
C1 |
F5 |
108.732 |
Cl3 |
C1 |
F4 |
109.500 |
|
Cl3 |
C1 |
F5 |
109.500 |
F4 |
C1 |
F5 |
108.603 |
|
F6 |
C2 |
F7 |
108.737 |
F6 |
C2 |
F8 |
108.737 |
|
F7 |
C2 |
F8 |
109.207 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.