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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
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3540 |
0.0007 |
0.0000 |
|
-0.3530 |
-0.0268 |
0.0000 |
| C2 |
-0.8123 |
1.4301 |
0.0000 |
|
-0.9210 |
1.3626 |
0.0000 |
| Cl3 |
1.4362 |
-0.1296 |
0.0000 |
|
1.4420 |
-0.0176 |
0.0000 |
| F4 |
-0.8123 |
-0.6499 |
1.0831 |
|
-0.7594 |
-0.7111 |
1.0831 |
| F5 |
-0.8123 |
-0.6499 |
-1.0831 |
|
-0.7594 |
-0.7111 |
-1.0831 |
| H6 |
-1.9051 |
1.4360 |
0.0000 |
|
-2.0109 |
1.2836 |
0.0000 |
| H7 |
-0.4456 |
1.9404 |
0.8907 |
|
-0.5950 |
1.8999 |
0.8907 |
| H8 |
-0.4456 |
1.9404 |
-0.8907 |
|
-0.5950 |
1.8999 |
-0.8907 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5010 |
1.7950 |
1.3441 |
1.3441 |
2.1132 |
2.1364 |
2.1364 |
| C2 |
1.5010 |
| 2.7365 |
2.3451 |
2.3451 |
1.0928 |
1.0901 |
1.0901 |
| Cl3 |
1.7950 |
2.7365 |
| 2.5495 |
2.5495 |
3.6899 |
2.9359 |
2.9359 |
| F4 |
1.3441 |
2.3451 |
2.5495 |
| 2.1663 |
2.5919 |
2.6232 |
3.2772 |
| F5 |
1.3441 |
2.3451 |
2.5495 |
2.1663 |
| 2.5919 |
3.2772 |
2.6232 |
| H6 |
2.1132 |
1.0928 |
3.6899 |
2.5919 |
2.5919 |
| 1.7827 |
1.7827 |
| H7 |
2.1364 |
1.0901 |
2.9359 |
2.6232 |
3.2772 |
1.7827 |
| 1.7814 |
| H8 |
2.1364 |
1.0901 |
2.9359 |
3.2772 |
2.6232 |
1.7827 |
1.7814 |
|
Maximum atom distance is 3.6899Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.943 |
|
C2 |
C1 |
F4 |
110.907 |
|
C2 |
C1 |
F5 |
110.907 |
|
Cl3 |
C1 |
F4 |
107.754 |
|
Cl3 |
C1 |
F5 |
107.754 |
|
F4 |
C1 |
F5 |
107.385 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.086 |
|
C1 |
C2 |
H7 |
110.064 |
|
C1 |
C2 |
H8 |
110.064 |
|
H6 |
C2 |
H7 |
109.506 |
|
H6 |
C2 |
H8 |
109.506 |
|
H7 |
C2 |
H8 |
109.590 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.