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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8502 |
0.4887 |
0.0000 |
|
0.4234 |
-0.8846 |
0.0000 |
| C2 |
0.6602 |
0.4191 |
0.0000 |
|
-0.7814 |
0.0289 |
0.0000 |
| Cl3 |
-1.6050 |
-1.1150 |
0.0000 |
|
1.9543 |
0.0089 |
0.0000 |
| H4 |
-1.1710 |
1.0226 |
0.8913 |
|
0.3851 |
-1.5062 |
0.8913 |
| H5 |
-1.1710 |
1.0226 |
-0.8913 |
|
0.3851 |
-1.5062 |
-0.8913 |
| F6 |
1.1395 |
1.6736 |
0.0000 |
|
-1.8874 |
-0.7329 |
0.0000 |
| F7 |
1.1395 |
-0.1999 |
1.0789 |
|
-0.8254 |
0.8106 |
1.0789 |
| F8 |
1.1395 |
-0.1999 |
-1.0789 |
|
-0.8254 |
0.8106 |
-1.0789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5120 |
1.7725 |
1.0873 |
1.0873 |
2.3158 |
2.3659 |
2.3659 |
| C2 |
1.5120 |
| 2.7358 |
2.1241 |
2.1241 |
1.3430 |
1.3331 |
1.3331 |
| Cl3 |
1.7725 |
2.7358 |
| 2.3563 |
2.3563 |
3.9126 |
3.0876 |
3.0876 |
| H4 |
1.0873 |
2.1241 |
2.3563 |
| 1.7826 |
2.5606 |
2.6207 |
3.2733 |
| H5 |
1.0873 |
2.1241 |
2.3563 |
1.7826 |
| 2.5606 |
3.2733 |
2.6207 |
| F6 |
2.3158 |
1.3430 |
3.9126 |
2.5606 |
2.5606 |
| 2.1620 |
2.1620 |
| F7 |
2.3659 |
1.3331 |
3.0876 |
2.6207 |
3.2733 |
2.1620 |
| 2.1579 |
| F8 |
2.3659 |
1.3331 |
3.0876 |
3.2733 |
2.6207 |
2.1620 |
2.1579 |
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Maximum atom distance is 3.9126Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.270 |
|
C1 |
C2 |
F7 |
112.369 |
|
C1 |
C2 |
F8 |
112.369 |
|
C2 |
C1 |
Cl3 |
112.560 |
|
F6 |
C2 |
F7 |
107.785 |
|
F6 |
C2 |
F8 |
107.785 |
|
F7 |
C2 |
F8 |
108.069 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
108.498 |
|
C2 |
C1 |
H5 |
108.498 |
|
Cl3 |
C1 |
H4 |
108.582 |
|
Cl3 |
C1 |
H5 |
108.582 |
|
H4 |
C1 |
H5 |
110.112 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.