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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3451 |
0.0037 |
0.0000 |
|
-0.3440 |
-0.0281 |
0.0000 |
| C2 |
-0.8055 |
1.4337 |
0.0000 |
|
-0.9342 |
1.3534 |
0.0000 |
| Cl3 |
1.4217 |
-0.1422 |
0.0000 |
|
1.4288 |
-0.0106 |
0.0000 |
| F4 |
-0.8055 |
-0.6397 |
1.0600 |
|
-0.7432 |
-0.7112 |
1.0600 |
| F5 |
-0.8055 |
-0.6397 |
-1.0600 |
|
-0.7432 |
-0.7112 |
-1.0600 |
| H6 |
-1.8874 |
1.4382 |
0.0000 |
|
-2.0119 |
1.2582 |
0.0000 |
| H7 |
-0.4394 |
1.9347 |
0.8827 |
|
-0.6158 |
1.8860 |
0.8827 |
| H8 |
-0.4394 |
1.9347 |
-0.8827 |
|
-0.6158 |
1.8860 |
-0.8827 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5023 |
1.7729 |
1.3227 |
1.3227 |
2.1063 |
2.1252 |
2.1252 |
| C2 |
1.5023 |
| 2.7284 |
2.3287 |
2.3287 |
1.0819 |
1.0790 |
1.0790 |
| Cl3 |
1.7729 |
2.7284 |
| 2.5163 |
2.5163 |
3.6672 |
2.9251 |
2.9251 |
| F4 |
1.3227 |
2.3287 |
2.5163 |
| 2.1200 |
2.5714 |
2.6064 |
3.2459 |
| F5 |
1.3227 |
2.3287 |
2.5163 |
2.1200 |
| 2.5714 |
3.2459 |
2.6064 |
| H6 |
2.1063 |
1.0819 |
3.6672 |
2.5714 |
2.5714 |
| 1.7670 |
1.7670 |
| H7 |
2.1252 |
1.0790 |
2.9251 |
2.6064 |
3.2459 |
1.7670 |
| 1.7654 |
| H8 |
2.1252 |
1.0790 |
2.9251 |
3.2459 |
2.6064 |
1.7670 |
1.7654 |
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Maximum atom distance is 3.6672Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.567 |
|
C2 |
C1 |
F4 |
110.879 |
|
C2 |
C1 |
F5 |
110.879 |
|
Cl3 |
C1 |
F4 |
107.870 |
|
Cl3 |
C1 |
F5 |
107.870 |
|
F4 |
C1 |
F5 |
106.521 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.083 |
|
C1 |
C2 |
H7 |
109.752 |
|
C1 |
C2 |
H8 |
109.752 |
|
H6 |
C2 |
H7 |
109.720 |
|
H6 |
C2 |
H8 |
109.720 |
|
H7 |
C2 |
H8 |
109.790 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.