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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3393 |
0.0042 |
0.0000 |
|
-0.3385 |
-0.0228 |
0.0000 |
| C2 |
-0.8124 |
1.4318 |
0.0000 |
|
-0.9240 |
1.3625 |
0.0000 |
| Cl3 |
1.4314 |
-0.1310 |
0.0000 |
|
1.4373 |
-0.0164 |
0.0000 |
| F4 |
-0.8124 |
-0.6495 |
1.0877 |
|
-0.7579 |
-0.7123 |
1.0877 |
| F5 |
-0.8124 |
-0.6495 |
-1.0877 |
|
-0.7579 |
-0.7123 |
-1.0877 |
| H6 |
-1.9004 |
1.4214 |
0.0000 |
|
-2.0077 |
1.2652 |
0.0000 |
| H7 |
-0.4508 |
1.9408 |
0.8888 |
|
-0.6042 |
1.8986 |
0.8888 |
| H8 |
-0.4508 |
1.9408 |
-0.8888 |
|
-0.6042 |
1.8986 |
-0.8888 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5039 |
1.7759 |
1.3544 |
1.3544 |
2.1084 |
2.1337 |
2.1337 |
| C2 |
1.5039 |
| 2.7344 |
2.3485 |
2.3485 |
1.0881 |
1.0861 |
1.0861 |
| Cl3 |
1.7759 |
2.7344 |
| 2.5469 |
2.5469 |
3.6757 |
2.9369 |
2.9369 |
| F4 |
1.3544 |
2.3485 |
2.5469 |
| 2.1754 |
2.5799 |
2.6230 |
3.2783 |
| F5 |
1.3544 |
2.3485 |
2.5469 |
2.1754 |
| 2.5799 |
3.2783 |
2.6230 |
| H6 |
2.1084 |
1.0881 |
3.6757 |
2.5799 |
2.5799 |
| 1.7779 |
1.7779 |
| H7 |
2.1337 |
1.0861 |
2.9369 |
2.6230 |
3.2783 |
1.7779 |
| 1.7776 |
| H8 |
2.1337 |
1.0861 |
2.9369 |
3.2783 |
2.6230 |
1.7779 |
1.7776 |
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Maximum atom distance is 3.6757Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.703 |
|
C2 |
C1 |
F4 |
110.386 |
|
C2 |
C1 |
F5 |
110.386 |
|
Cl3 |
C1 |
F4 |
108.150 |
|
Cl3 |
C1 |
F5 |
108.150 |
|
F4 |
C1 |
F5 |
106.856 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.783 |
|
C1 |
C2 |
H7 |
109.883 |
|
C1 |
C2 |
H8 |
109.883 |
|
H6 |
C2 |
H7 |
109.717 |
|
H6 |
C2 |
H8 |
109.717 |
|
H7 |
C2 |
H8 |
109.829 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.