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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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8536 |
0.4893 |
0.0000 |
|
0.4326 |
-0.8837 |
0.0000 |
| C2 |
0.6682 |
0.4250 |
0.0000 |
|
-0.7916 |
0.0226 |
0.0000 |
| Cl3 |
-1.6012 |
-1.1249 |
0.0000 |
|
1.9565 |
0.0340 |
0.0000 |
| H4 |
-1.1815 |
1.0242 |
0.8918 |
|
0.4043 |
-1.5105 |
0.8918 |
| H5 |
-1.1815 |
1.0242 |
-0.8918 |
|
0.4043 |
-1.5105 |
-0.8918 |
| F6 |
1.1369 |
1.6832 |
0.0000 |
|
-1.8850 |
-0.7566 |
0.0000 |
| F7 |
1.1369 |
-0.1978 |
1.0829 |
|
-0.8306 |
0.8010 |
1.0829 |
| F8 |
1.1369 |
-0.1978 |
-1.0829 |
|
-0.8306 |
0.8010 |
-1.0829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5232 |
1.7789 |
1.0903 |
1.0903 |
2.3211 |
2.3679 |
2.3679 |
| C2 |
1.5232 |
| 2.7482 |
2.1391 |
2.1391 |
1.3426 |
1.3342 |
1.3342 |
| Cl3 |
1.7789 |
2.7482 |
| 2.3643 |
2.3643 |
3.9220 |
3.0869 |
3.0869 |
| H4 |
1.0903 |
2.1391 |
2.3643 |
| 1.7835 |
2.5699 |
2.6276 |
3.2813 |
| H5 |
1.0903 |
2.1391 |
2.3643 |
1.7835 |
| 2.5699 |
3.2813 |
2.6276 |
| F6 |
2.3211 |
1.3426 |
3.9220 |
2.5699 |
2.5699 |
| 2.1704 |
2.1704 |
| F7 |
2.3679 |
1.3342 |
3.0869 |
2.6276 |
3.2813 |
2.1704 |
| 2.1658 |
| F8 |
2.3679 |
1.3342 |
3.0869 |
3.2813 |
2.6276 |
2.1704 |
2.1658 |
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Maximum atom distance is 3.9220Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.009 |
|
C1 |
C2 |
F7 |
111.755 |
|
C1 |
C2 |
F8 |
111.755 |
|
C2 |
C1 |
Cl3 |
112.430 |
|
F6 |
C2 |
F7 |
108.349 |
|
F6 |
C2 |
F8 |
108.349 |
|
F7 |
C2 |
F8 |
108.513 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
108.730 |
|
C2 |
C1 |
H5 |
108.730 |
|
Cl3 |
C1 |
H4 |
108.592 |
|
Cl3 |
C1 |
H5 |
108.592 |
|
H4 |
C1 |
H5 |
109.744 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.