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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 CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
1A' CS
1910171554
InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 INChIKey=BHNZEZWIUMJCGF-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3517 |
-0.0029 |
0.0000 |
|
-0.3504 |
-0.0296 |
0.0000 |
| C2 |
-0.8081 |
1.4296 |
0.0000 |
|
-0.9142 |
1.3641 |
0.0000 |
| Cl3 |
1.4280 |
-0.1272 |
0.0000 |
|
1.4336 |
-0.0184 |
0.0000 |
| F4 |
-0.8081 |
-0.6499 |
1.0785 |
|
-0.7564 |
-0.7094 |
1.0785 |
| F5 |
-0.8081 |
-0.6499 |
-1.0785 |
|
-0.7564 |
-0.7094 |
-1.0785 |
| H6 |
-1.8985 |
1.4352 |
0.0000 |
|
-2.0020 |
1.2870 |
0.0000 |
| H7 |
-0.4369 |
1.9327 |
0.8900 |
|
-0.5823 |
1.8940 |
0.8900 |
| H8 |
-0.4369 |
1.9327 |
-0.8900 |
|
-0.5823 |
1.8940 |
-0.8900 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5034 |
1.7840 |
1.3379 |
1.3379 |
2.1121 |
2.1321 |
2.1321 |
| C2 |
1.5034 |
| 2.7246 |
2.3425 |
2.3425 |
1.0904 |
1.0877 |
1.0877 |
| Cl3 |
1.7840 |
2.7246 |
| 2.5370 |
2.5370 |
3.6752 |
2.9177 |
2.9177 |
| F4 |
1.3379 |
2.3425 |
2.5370 |
| 2.1569 |
2.5885 |
2.6160 |
3.2684 |
| F5 |
1.3379 |
2.3425 |
2.5370 |
2.1569 |
| 2.5885 |
3.2684 |
2.6160 |
| H6 |
2.1121 |
1.0904 |
3.6752 |
2.5885 |
2.5885 |
| 1.7821 |
1.7821 |
| H7 |
2.1321 |
1.0877 |
2.9177 |
2.6160 |
3.2684 |
1.7821 |
| 1.7800 |
| H8 |
2.1321 |
1.0877 |
2.9177 |
3.2684 |
2.6160 |
1.7821 |
1.7800 |
|
Maximum atom distance is 3.6752Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.668 |
|
C2 |
C1 |
F4 |
110.931 |
|
C2 |
C1 |
F5 |
110.931 |
|
Cl3 |
C1 |
F4 |
107.855 |
|
Cl3 |
C1 |
F5 |
107.855 |
|
F4 |
C1 |
F5 |
107.426 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.972 |
|
C1 |
C2 |
H7 |
109.705 |
|
C1 |
C2 |
H8 |
109.705 |
|
H6 |
C2 |
H7 |
109.805 |
|
H6 |
C2 |
H8 |
109.805 |
|
H7 |
C2 |
H8 |
109.823 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.