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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3637 |
0.0251 |
0.0000 |
|
-0.3646 |
0.0009 |
0.0000 |
| C2 |
-0.8492 |
1.4644 |
0.0000 |
|
-0.9444 |
1.4049 |
0.0000 |
| Cl3 |
1.4986 |
-0.1274 |
0.0000 |
|
1.5038 |
-0.0278 |
0.0000 |
| F4 |
-0.8492 |
-0.6773 |
1.1304 |
|
-0.8025 |
-0.7321 |
1.1304 |
| F5 |
-0.8492 |
-0.6773 |
-1.1304 |
|
-0.8025 |
-0.7321 |
-1.1304 |
| H6 |
-1.9444 |
1.4637 |
0.0000 |
|
-2.0372 |
1.3317 |
0.0000 |
| H7 |
-0.4842 |
1.9786 |
0.8925 |
|
-0.6142 |
1.9421 |
0.8925 |
| H8 |
-0.4842 |
1.9786 |
-0.8925 |
|
-0.6142 |
1.9421 |
-0.8925 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5190 |
1.8686 |
1.4166 |
1.4166 |
2.1374 |
2.1511 |
2.1511 |
| C2 |
1.5190 |
| 2.8366 |
2.4217 |
2.4217 |
1.0952 |
1.0928 |
1.0928 |
| Cl3 |
1.8686 |
2.8366 |
| 2.6632 |
2.6632 |
3.7929 |
3.0271 |
3.0271 |
| F4 |
1.4166 |
2.4217 |
2.6632 |
| 2.2608 |
2.6573 |
2.6914 |
3.3584 |
| F5 |
1.4166 |
2.4217 |
2.6632 |
2.2608 |
| 2.6573 |
3.3584 |
2.6914 |
| H6 |
2.1374 |
1.0952 |
3.7929 |
2.6573 |
2.6573 |
| 1.7871 |
1.7871 |
| H7 |
2.1511 |
1.0928 |
3.0271 |
2.6914 |
3.3584 |
1.7871 |
| 1.7850 |
| H8 |
2.1511 |
1.0928 |
3.0271 |
3.3584 |
2.6914 |
1.7871 |
1.7850 |
|
Maximum atom distance is 3.7929Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
113.323 |
|
C2 |
C1 |
F4 |
111.115 |
|
C2 |
C1 |
F5 |
111.115 |
|
Cl3 |
C1 |
F4 |
107.525 |
|
Cl3 |
C1 |
F5 |
107.525 |
|
F4 |
C1 |
F5 |
105.868 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.607 |
|
C1 |
C2 |
H7 |
109.820 |
|
C1 |
C2 |
H8 |
109.820 |
|
H6 |
C2 |
H7 |
109.532 |
|
H6 |
C2 |
H8 |
109.532 |
|
H7 |
C2 |
H8 |
109.514 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.