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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 CF3CH2Cl (2,2,2-Trifluoroethyl chloride)
1A' CS
1910171554
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 INChIKey=CYXIKYKBLDZZNW-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8662 |
0.4875 |
0.0000 |
|
0.4389 |
-0.8917 |
0.0000 |
| C2 |
0.6457 |
0.4331 |
0.0000 |
|
-0.7775 |
0.0077 |
0.0000 |
| Cl3 |
-1.5554 |
-1.1393 |
0.0000 |
|
1.9271 |
0.0605 |
0.0000 |
| H4 |
-1.1974 |
1.0143 |
0.8925 |
|
0.4143 |
-1.5135 |
0.8925 |
| H5 |
-1.1974 |
1.0143 |
-0.8925 |
|
0.4143 |
-1.5135 |
-0.8925 |
| F6 |
1.1170 |
1.6843 |
0.0000 |
|
-1.8736 |
-0.7580 |
0.0000 |
| F7 |
1.1170 |
-0.1858 |
1.0767 |
|
-0.8164 |
0.7847 |
1.0767 |
| F8 |
1.1170 |
-0.1858 |
-1.0767 |
|
-0.8164 |
0.7847 |
-1.0767 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5129 |
1.7668 |
1.0880 |
1.0880 |
2.3164 |
2.3549 |
2.3549 |
| C2 |
1.5129 |
| 2.7051 |
2.1287 |
2.1287 |
1.3370 |
1.3283 |
1.3283 |
| Cl3 |
1.7668 |
2.7051 |
| 2.3585 |
2.3585 |
3.8878 |
3.0349 |
3.0349 |
| H4 |
1.0880 |
2.1287 |
2.3585 |
| 1.7850 |
2.5694 |
2.6135 |
3.2671 |
| H5 |
1.0880 |
2.1287 |
2.3585 |
1.7850 |
| 2.5694 |
3.2671 |
2.6135 |
| F6 |
2.3164 |
1.3370 |
3.8878 |
2.5694 |
2.5694 |
| 2.1579 |
2.1579 |
| F7 |
2.3549 |
1.3283 |
3.0349 |
2.6135 |
3.2671 |
2.1579 |
| 2.1534 |
| F8 |
2.3549 |
1.3283 |
3.0349 |
3.2671 |
2.6135 |
2.1579 |
2.1534 |
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Maximum atom distance is 3.8878Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.581 |
|
C1 |
C2 |
F7 |
111.798 |
|
C1 |
C2 |
F8 |
111.798 |
|
C2 |
C1 |
Cl3 |
110.904 |
|
F6 |
C2 |
F7 |
108.116 |
|
F6 |
C2 |
F8 |
108.116 |
|
F7 |
C2 |
F8 |
108.303 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
108.761 |
|
C2 |
C1 |
H5 |
108.761 |
|
Cl3 |
C1 |
H4 |
109.090 |
|
Cl3 |
C1 |
H5 |
109.090 |
|
H4 |
C1 |
H5 |
110.228 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.