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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
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0859 |
-0.6434 |
0.0000 |
|
-0.4565 |
0.4615 |
0.0000 |
| C2 |
-0.6292 |
0.7506 |
0.0000 |
|
0.9546 |
-0.2192 |
0.0000 |
| Cl3 |
1.8485 |
-0.4657 |
0.0000 |
|
-1.7554 |
-0.7434 |
0.0000 |
| F4 |
-0.2967 |
-1.3189 |
1.0820 |
|
-0.5588 |
1.2309 |
1.0820 |
| F5 |
-0.2967 |
-1.3189 |
-1.0820 |
|
-0.5588 |
1.2309 |
-1.0820 |
| F6 |
-1.9428 |
0.5609 |
0.0000 |
|
1.8880 |
0.7243 |
0.0000 |
| F7 |
-0.2967 |
1.4425 |
1.0800 |
|
1.1066 |
-0.9717 |
1.0800 |
| F8 |
-0.2967 |
1.4425 |
-1.0800 |
|
1.1066 |
-0.9717 |
-1.0800 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5667 |
1.7716 |
1.3317 |
1.3317 |
2.3592 |
2.3799 |
2.3799 |
| C2 |
1.5667 |
| 2.7602 |
2.3588 |
2.3588 |
1.3272 |
1.3251 |
1.3251 |
| Cl3 |
1.7716 |
2.7602 |
| 2.5496 |
2.5496 |
3.9279 |
3.0675 |
3.0675 |
| F4 |
1.3317 |
2.3588 |
2.5496 |
| 2.1641 |
2.7229 |
2.7614 |
3.5071 |
| F5 |
1.3317 |
2.3588 |
2.5496 |
2.1641 |
| 2.7229 |
3.5071 |
2.7614 |
| F6 |
2.3592 |
1.3272 |
3.9279 |
2.7229 |
2.7229 |
| 2.1572 |
2.1572 |
| F7 |
2.3799 |
1.3251 |
3.0675 |
2.7614 |
3.5071 |
2.1572 |
| 2.1601 |
| F8 |
2.3799 |
1.3251 |
3.0675 |
3.5071 |
2.7614 |
2.1572 |
2.1601 |
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Maximum atom distance is 3.9279Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.939 |
|
C1 |
C2 |
F7 |
110.492 |
|
C1 |
C2 |
F8 |
110.492 |
|
C2 |
C1 |
Cl3 |
111.398 |
|
C2 |
C1 |
F4 |
108.674 |
|
C2 |
C1 |
F5 |
108.674 |
|
Cl3 |
C1 |
F4 |
109.675 |
|
Cl3 |
C1 |
F5 |
109.675 |
|
F4 |
C1 |
F5 |
108.690 |
|
F6 |
C2 |
F7 |
108.845 |
|
F6 |
C2 |
F8 |
108.845 |
|
F7 |
C2 |
F8 |
109.190 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.