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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8475 |
0.4896 |
0.0000 |
|
0.4366 |
-0.8760 |
0.0000 |
| C2 |
0.6609 |
0.4212 |
0.0000 |
|
-0.7836 |
0.0134 |
0.0000 |
| Cl3 |
-1.5958 |
-1.1186 |
0.0000 |
|
1.9481 |
0.0522 |
0.0000 |
| H4 |
-1.1708 |
1.0153 |
0.8827 |
|
0.4161 |
-1.4928 |
0.8827 |
| H5 |
-1.1708 |
1.0153 |
-0.8827 |
|
0.4161 |
-1.4928 |
-0.8827 |
| F6 |
1.1330 |
1.6545 |
0.0000 |
|
-1.8579 |
-0.7546 |
0.0000 |
| F7 |
1.1330 |
-0.1872 |
1.0626 |
|
-0.8415 |
0.7814 |
1.0626 |
| F8 |
1.1330 |
-0.1872 |
-1.0626 |
|
-0.8415 |
0.7814 |
-1.0626 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5100 |
1.7738 |
1.0771 |
1.0771 |
2.2977 |
2.3473 |
2.3473 |
| C2 |
1.5100 |
| 2.7320 |
2.1183 |
2.1183 |
1.3205 |
1.3123 |
1.3123 |
| Cl3 |
1.7738 |
2.7320 |
| 2.3480 |
2.3480 |
3.8905 |
3.0729 |
3.0729 |
| H4 |
1.0771 |
2.1183 |
2.3480 |
| 1.7655 |
2.5486 |
2.6049 |
3.2462 |
| H5 |
1.0771 |
2.1183 |
2.3480 |
1.7655 |
| 2.5486 |
3.2462 |
2.6049 |
| F6 |
2.2977 |
1.3205 |
3.8905 |
2.5486 |
2.5486 |
| 2.1263 |
2.1263 |
| F7 |
2.3473 |
1.3123 |
3.0729 |
2.6049 |
3.2462 |
2.1263 |
| 2.1251 |
| F8 |
2.3473 |
1.3123 |
3.0729 |
3.2462 |
2.6049 |
2.1263 |
2.1251 |
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Maximum atom distance is 3.8905Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.350 |
|
C1 |
C2 |
F7 |
112.356 |
|
C1 |
C2 |
F8 |
112.356 |
|
C2 |
C1 |
Cl3 |
112.354 |
|
F6 |
C2 |
F7 |
107.724 |
|
F6 |
C2 |
F8 |
107.724 |
|
F7 |
C2 |
F8 |
108.131 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
108.779 |
|
C2 |
C1 |
H5 |
108.779 |
|
Cl3 |
C1 |
H4 |
108.415 |
|
Cl3 |
C1 |
H5 |
108.415 |
|
H4 |
C1 |
H5 |
110.088 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.