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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0977 |
-0.6410 |
0.0000 |
|
-0.4631 |
0.4538 |
0.0000 |
| C2 |
-0.6466 |
0.7439 |
0.0000 |
|
0.9638 |
-0.2064 |
0.0000 |
| Cl3 |
1.9222 |
-0.4566 |
0.0000 |
|
-1.8110 |
-0.7895 |
0.0000 |
| F4 |
-0.3095 |
-1.3602 |
1.1320 |
|
-0.5696 |
1.2734 |
1.1320 |
| F5 |
-0.3095 |
-1.3602 |
-1.1320 |
|
-0.5696 |
1.2734 |
-1.1320 |
| F6 |
-2.0267 |
0.5469 |
0.0000 |
|
1.9489 |
0.7801 |
0.0000 |
| F7 |
-0.3095 |
1.4836 |
1.1313 |
|
1.1386 |
-1.0003 |
1.1313 |
| F8 |
-0.3095 |
1.4836 |
-1.1313 |
|
1.1386 |
-1.0003 |
-1.1313 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5722 |
1.8338 |
1.4016 |
1.4016 |
2.4340 |
2.4412 |
2.4412 |
| C2 |
1.5722 |
| 2.8354 |
2.4130 |
2.4130 |
1.3942 |
1.3930 |
1.3930 |
| Cl3 |
1.8338 |
2.8354 |
| 2.6606 |
2.6606 |
4.0744 |
3.1662 |
3.1662 |
| F4 |
1.4016 |
2.4130 |
2.6606 |
| 2.2640 |
2.8049 |
2.8439 |
3.6346 |
| F5 |
1.4016 |
2.4130 |
2.6606 |
2.2640 |
| 2.8049 |
3.6346 |
2.8439 |
| F6 |
2.4340 |
1.3942 |
4.0744 |
2.8049 |
2.8049 |
| 2.2597 |
2.2597 |
| F7 |
2.4412 |
1.3930 |
3.1662 |
2.8439 |
3.6346 |
2.2597 |
| 2.2626 |
| F8 |
2.4412 |
1.3930 |
3.1662 |
3.6346 |
2.8439 |
2.2597 |
2.2626 |
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Maximum atom distance is 4.0744Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
110.131 |
|
C1 |
C2 |
F7 |
110.684 |
|
C1 |
C2 |
F8 |
110.684 |
|
C2 |
C1 |
Cl3 |
112.482 |
|
C2 |
C1 |
F4 |
108.330 |
|
C2 |
C1 |
F5 |
108.330 |
|
Cl3 |
C1 |
F4 |
109.917 |
|
Cl3 |
C1 |
F5 |
109.917 |
|
F4 |
C1 |
F5 |
107.730 |
|
F6 |
C2 |
F7 |
108.333 |
|
F6 |
C2 |
F8 |
108.333 |
|
F7 |
C2 |
F8 |
108.602 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.