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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
M06-2X/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0898 |
-0.6323 |
0.0000 |
|
-0.4559 |
0.4472 |
0.0000 |
C2 |
-0.6238 |
0.7340 |
0.0000 |
|
0.9416 |
-0.2031 |
0.0000 |
Cl3 |
1.8400 |
-0.4435 |
0.0000 |
|
-1.7302 |
-0.7673 |
0.0000 |
F4 |
-0.2961 |
-1.3050 |
1.0816 |
|
-0.5588 |
1.2159 |
1.0816 |
F5 |
-0.2961 |
-1.3050 |
-1.0816 |
|
-0.5588 |
1.2159 |
-1.0816 |
F6 |
-1.9351 |
0.5293 |
0.0000 |
|
1.8578 |
0.7571 |
0.0000 |
F7 |
-0.2961 |
1.4254 |
1.0811 |
|
1.1021 |
-0.9511 |
1.0811 |
F8 |
-0.2961 |
1.4254 |
-1.0811 |
|
1.1021 |
-0.9511 |
-1.0811 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5414 |
1.7604 |
1.3309 |
1.3309 |
2.3344 |
2.3562 |
2.3562 |
C2 |
1.5414 |
| 2.7307 |
2.3312 |
2.3312 |
1.3272 |
1.3245 |
1.3245 |
Cl3 |
1.7604 |
2.7307 |
| 2.5446 |
2.5446 |
3.8984 |
3.0372 |
3.0372 |
F4 |
1.3309 |
2.3312 |
2.5446 |
| 2.1632 |
2.6871 |
2.7304 |
3.4831 |
F5 |
1.3309 |
2.3312 |
2.5446 |
2.1632 |
| 2.6871 |
3.4831 |
2.7304 |
F6 |
2.3344 |
1.3272 |
3.8984 |
2.6871 |
2.6871 |
| 2.1582 |
2.1582 |
F7 |
2.3562 |
1.3245 |
3.0372 |
2.7304 |
3.4831 |
2.1582 |
| 2.1622 |
F8 |
2.3562 |
1.3245 |
3.0372 |
3.4831 |
2.7304 |
2.1582 |
2.1622 |
|
Maximum atom distance is 3.8984Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.706 |
|
C1 |
C2 |
F7 |
110.377 |
C1 |
C2 |
F8 |
110.377 |
|
C2 |
C1 |
Cl3 |
111.421 |
C2 |
C1 |
F4 |
108.286 |
|
C2 |
C1 |
F5 |
108.286 |
Cl3 |
C1 |
F4 |
110.030 |
|
Cl3 |
C1 |
F5 |
110.030 |
F4 |
C1 |
F5 |
108.717 |
|
F6 |
C2 |
F7 |
108.961 |
F6 |
C2 |
F8 |
108.961 |
|
F7 |
C2 |
F8 |
109.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.