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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0856 |
-0.6454 |
0.0000 |
|
-0.4501 |
0.4704 |
0.0000 |
| C2 |
-0.6356 |
0.7496 |
0.0000 |
|
0.9556 |
-0.2297 |
0.0000 |
| Cl3 |
1.8782 |
-0.4575 |
0.0000 |
|
-1.7859 |
-0.7398 |
0.0000 |
| F4 |
-0.3011 |
-1.3368 |
1.1003 |
|
-0.5463 |
1.2567 |
1.1003 |
| F5 |
-0.3011 |
-1.3368 |
-1.1003 |
|
-0.5463 |
1.2567 |
-1.1003 |
| F6 |
-1.9767 |
0.5538 |
0.0000 |
|
1.9223 |
0.7201 |
0.0000 |
| F7 |
-0.3011 |
1.4572 |
1.1009 |
|
1.1034 |
-0.9983 |
1.1009 |
| F8 |
-0.3011 |
1.4572 |
-1.1009 |
|
1.1034 |
-0.9983 |
-1.1009 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5704 |
1.8024 |
1.3558 |
1.3558 |
2.3856 |
2.4047 |
2.4047 |
| C2 |
1.5704 |
| 2.7886 |
2.3824 |
2.3824 |
1.3553 |
1.3508 |
1.3508 |
| Cl3 |
1.8024 |
2.7886 |
| 2.5948 |
2.5948 |
3.9853 |
3.1027 |
3.1027 |
| F4 |
1.3558 |
2.3824 |
2.5948 |
| 2.2006 |
2.7555 |
2.7940 |
3.5569 |
| F5 |
1.3558 |
2.3824 |
2.5948 |
2.2006 |
| 2.7555 |
3.5569 |
2.7940 |
| F6 |
2.3856 |
1.3553 |
3.9853 |
2.7555 |
2.7555 |
| 2.1990 |
2.1990 |
| F7 |
2.4047 |
1.3508 |
3.1027 |
2.7940 |
3.5569 |
2.1990 |
| 2.2018 |
| F8 |
2.4047 |
1.3508 |
3.1027 |
3.5569 |
2.7940 |
2.1990 |
2.2018 |
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Maximum atom distance is 3.9853Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.032 |
|
C1 |
C2 |
F7 |
110.585 |
|
C1 |
C2 |
F8 |
110.585 |
|
C2 |
C1 |
Cl3 |
111.353 |
|
C2 |
C1 |
F4 |
108.787 |
|
C2 |
C1 |
F5 |
108.787 |
|
Cl3 |
C1 |
F4 |
109.682 |
|
Cl3 |
C1 |
F5 |
109.682 |
|
F4 |
C1 |
F5 |
108.494 |
|
F6 |
C2 |
F7 |
108.708 |
|
F6 |
C2 |
F8 |
108.708 |
|
F7 |
C2 |
F8 |
109.178 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.