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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8580 |
0.5023 |
0.0000 |
|
0.3984 |
-0.9109 |
0.0000 |
| C2 |
0.6715 |
0.4289 |
0.0000 |
|
-0.7953 |
0.0482 |
0.0000 |
| Cl3 |
-1.6312 |
-1.1417 |
0.0000 |
|
1.9907 |
-0.0364 |
0.0000 |
| H4 |
-1.1902 |
1.0353 |
0.8990 |
|
0.3534 |
-1.5373 |
0.8990 |
| H5 |
-1.1902 |
1.0353 |
-0.8990 |
|
0.3534 |
-1.5373 |
-0.8990 |
| F6 |
1.1566 |
1.7116 |
0.0000 |
|
-1.9422 |
-0.7036 |
0.0000 |
| F7 |
1.1566 |
-0.2030 |
1.1018 |
|
-0.8159 |
0.8446 |
1.1018 |
| F8 |
1.1566 |
-0.2030 |
-1.1018 |
|
-0.8159 |
0.8446 |
-1.1018 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5313 |
1.8167 |
1.0966 |
1.0966 |
2.3497 |
2.4021 |
2.4021 |
| C2 |
1.5313 |
| 2.7873 |
2.1544 |
2.1544 |
1.3713 |
1.3597 |
1.3597 |
| Cl3 |
1.8167 |
2.7873 |
| 2.3962 |
2.3962 |
3.9891 |
3.1412 |
3.1412 |
| H4 |
1.0966 |
2.1544 |
2.3962 |
| 1.7980 |
2.6025 |
2.6612 |
3.3233 |
| H5 |
1.0966 |
2.1544 |
2.3962 |
1.7980 |
| 2.6025 |
3.3233 |
2.6612 |
| F6 |
2.3497 |
1.3713 |
3.9891 |
2.6025 |
2.6025 |
| 2.2090 |
2.2090 |
| F7 |
2.4021 |
1.3597 |
3.1412 |
2.6612 |
3.3233 |
2.2090 |
| 2.2037 |
| F8 |
2.4021 |
1.3597 |
3.1412 |
3.3233 |
2.6612 |
2.2090 |
2.2037 |
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Maximum atom distance is 3.9891Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.974 |
|
C1 |
C2 |
F7 |
112.251 |
|
C1 |
C2 |
F8 |
112.251 |
|
C2 |
C1 |
Cl3 |
112.442 |
|
F6 |
C2 |
F7 |
107.966 |
|
F6 |
C2 |
F8 |
107.966 |
|
F7 |
C2 |
F8 |
108.263 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.015 |
|
C2 |
C1 |
H5 |
109.015 |
|
Cl3 |
C1 |
H4 |
108.115 |
|
Cl3 |
C1 |
H5 |
108.115 |
|
H4 |
C1 |
H5 |
110.124 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.