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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/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0935 |
-0.6364 |
0.0000 |
|
-0.4502 |
0.4594 |
0.0000 |
C2 |
-0.6293 |
0.7446 |
0.0000 |
|
0.9470 |
-0.2315 |
0.0000 |
Cl3 |
1.8581 |
-0.4625 |
0.0000 |
|
-1.7744 |
-0.7198 |
0.0000 |
F4 |
-0.2989 |
-1.3207 |
1.0921 |
|
-0.5358 |
1.2436 |
1.0921 |
F5 |
-0.2989 |
-1.3207 |
-1.0921 |
|
-0.5358 |
1.2436 |
-1.0921 |
F6 |
-1.9571 |
0.5471 |
0.0000 |
|
1.9041 |
0.7097 |
0.0000 |
F7 |
-0.2989 |
1.4479 |
1.0918 |
|
1.0939 |
-0.9946 |
1.0918 |
F8 |
-0.2989 |
1.4479 |
-1.0918 |
|
1.0939 |
-0.9946 |
-1.0918 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5587 |
1.7731 |
1.3472 |
1.3472 |
2.3676 |
2.3854 |
2.3854 |
C2 |
1.5587 |
| 2.7649 |
2.3595 |
2.3595 |
1.3424 |
1.3401 |
1.3401 |
Cl3 |
1.7731 |
2.7649 |
| 2.5655 |
2.5655 |
3.9465 |
3.0813 |
3.0813 |
F4 |
1.3472 |
2.3595 |
2.5655 |
| 2.1842 |
2.7259 |
2.7686 |
3.5263 |
F5 |
1.3472 |
2.3595 |
2.5655 |
2.1842 |
| 2.7259 |
3.5263 |
2.7686 |
F6 |
2.3676 |
1.3424 |
3.9465 |
2.7259 |
2.7259 |
| 2.1802 |
2.1802 |
F7 |
2.3854 |
1.3401 |
3.0813 |
2.7686 |
3.5263 |
2.1802 |
| 2.1836 |
F8 |
2.3854 |
1.3401 |
3.0813 |
3.5263 |
2.7686 |
2.1802 |
2.1836 |
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Maximum atom distance is 3.9465Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
109.169 |
|
C1 |
C2 |
F7 |
110.525 |
C1 |
C2 |
F8 |
110.525 |
|
C2 |
C1 |
Cl3 |
112.005 |
C2 |
C1 |
F4 |
108.357 |
|
C2 |
C1 |
F5 |
108.357 |
Cl3 |
C1 |
F4 |
109.857 |
|
Cl3 |
C1 |
F5 |
109.857 |
F4 |
C1 |
F5 |
108.319 |
|
F6 |
C2 |
F7 |
108.731 |
F6 |
C2 |
F8 |
108.731 |
|
F7 |
C2 |
F8 |
109.118 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.