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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/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.8613 |
0.4874 |
0.0000 |
|
0.4438 |
-0.8846 |
0.0000 |
C2 |
0.6479 |
0.4263 |
0.0000 |
|
-0.7756 |
0.0069 |
0.0000 |
Cl3 |
-1.5746 |
-1.1277 |
0.0000 |
|
1.9359 |
0.0594 |
0.0000 |
H4 |
-1.1839 |
1.0175 |
0.8896 |
|
0.4164 |
-1.5045 |
0.8896 |
H5 |
-1.1839 |
1.0175 |
-0.8896 |
|
0.4164 |
-1.5045 |
-0.8896 |
F6 |
1.1265 |
1.6813 |
0.0000 |
|
-1.8722 |
-0.7688 |
0.0000 |
F7 |
1.1265 |
-0.1932 |
1.0799 |
|
-0.8279 |
0.7880 |
1.0799 |
F8 |
1.1265 |
-0.1932 |
-1.0799 |
|
-0.8279 |
0.7880 |
-1.0799 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
C1 |
|
1.5105 |
1.7656 |
1.0846 |
1.0846 |
2.3189 |
2.3625 |
2.3625 |
C2 |
1.5105 |
| 2.7120 |
2.1205 |
2.1205 |
1.3432 |
1.3338 |
1.3338 |
Cl3 |
1.7656 |
2.7120 |
| 2.3550 |
2.3550 |
3.8970 |
3.0554 |
3.0554 |
H4 |
1.0846 |
2.1205 |
2.3550 |
| 1.7791 |
2.5632 |
2.6154 |
3.2685 |
H5 |
1.0846 |
2.1205 |
2.3550 |
1.7791 |
| 2.5632 |
3.2685 |
2.6154 |
F6 |
2.3189 |
1.3432 |
3.8970 |
2.5632 |
2.5632 |
| 2.1634 |
2.1634 |
F7 |
2.3625 |
1.3338 |
3.0554 |
2.6154 |
3.2685 |
2.1634 |
| 2.1599 |
F8 |
2.3625 |
1.3338 |
3.0554 |
3.2685 |
2.6154 |
2.1634 |
2.1599 |
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Maximum atom distance is 3.8970Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.556 |
|
C1 |
C2 |
F7 |
112.166 |
C1 |
C2 |
F8 |
112.166 |
|
C2 |
C1 |
Cl3 |
111.509 |
F6 |
C2 |
F7 |
107.827 |
|
F6 |
C2 |
F8 |
107.827 |
F7 |
C2 |
F8 |
108.123 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
108.478 |
|
C2 |
C1 |
H5 |
108.478 |
Cl3 |
C1 |
H4 |
109.083 |
|
Cl3 |
C1 |
H5 |
109.083 |
H4 |
C1 |
H5 |
110.203 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.