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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3393 |
0.0047 |
0.0000 |
|
0.3386 |
0.0212 |
0.0000 |
| C2 |
-0.8080 |
1.4286 |
0.0000 |
|
0.9144 |
-1.3630 |
0.0000 |
| Cl3 |
1.4246 |
-0.1350 |
0.0000 |
|
-1.4307 |
0.0262 |
0.0000 |
| F4 |
-0.8080 |
-0.6445 |
1.0792 |
|
0.7566 |
0.7041 |
1.0792 |
| F5 |
-0.8080 |
-0.6445 |
-1.0792 |
|
0.7566 |
0.7041 |
-1.0792 |
| H6 |
-1.8950 |
1.4205 |
0.0000 |
|
1.9976 |
-1.2722 |
0.0000 |
| H7 |
-0.4477 |
1.9379 |
0.8876 |
|
0.5939 |
-1.8983 |
0.8876 |
| H8 |
-0.4477 |
1.9379 |
-0.8876 |
|
0.5939 |
-1.8983 |
-0.8876 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4991 |
1.7694 |
1.3438 |
1.3438 |
2.1036 |
2.1300 |
2.1300 |
| C2 |
1.4991 |
| 2.7257 |
2.3372 |
2.3372 |
1.0870 |
1.0849 |
1.0849 |
| Cl3 |
1.7694 |
2.7257 |
| 2.5316 |
2.5316 |
3.6660 |
2.9309 |
2.9309 |
| F4 |
1.3438 |
2.3372 |
2.5316 |
| 2.1584 |
2.5711 |
2.6145 |
3.2660 |
| F5 |
1.3438 |
2.3372 |
2.5316 |
2.1584 |
| 2.5711 |
3.2660 |
2.6145 |
| H6 |
2.1036 |
1.0870 |
3.6660 |
2.5711 |
2.5711 |
| 1.7749 |
1.7749 |
| H7 |
2.1300 |
1.0849 |
2.9309 |
2.6145 |
3.2660 |
1.7749 |
| 1.7751 |
| H8 |
2.1300 |
1.0849 |
2.9309 |
3.2660 |
2.6145 |
1.7749 |
1.7751 |
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Maximum atom distance is 3.6660Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.750 |
|
C2 |
C1 |
F4 |
110.473 |
|
C2 |
C1 |
F5 |
110.473 |
|
Cl3 |
C1 |
F4 |
108.035 |
|
Cl3 |
C1 |
F5 |
108.035 |
|
F4 |
C1 |
F5 |
106.854 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.796 |
|
C1 |
C2 |
H7 |
110.004 |
|
C1 |
C2 |
H8 |
110.004 |
|
H6 |
C2 |
H7 |
109.609 |
|
H6 |
C2 |
H8 |
109.609 |
|
H7 |
C2 |
H8 |
109.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.