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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3541 |
0.0003 |
0.0000 |
|
-0.3531 |
-0.0275 |
0.0000 |
| C2 |
-0.8125 |
1.4310 |
0.0000 |
|
-0.9222 |
1.3629 |
0.0000 |
| Cl3 |
1.4366 |
-0.1301 |
0.0000 |
|
1.4423 |
-0.0171 |
0.0000 |
| F4 |
-0.8125 |
-0.6498 |
1.0829 |
|
-0.7590 |
-0.7115 |
1.0829 |
| F5 |
-0.8125 |
-0.6498 |
-1.0829 |
|
-0.7590 |
-0.7115 |
-1.0829 |
| H6 |
-1.9050 |
1.4381 |
0.0000 |
|
-2.0120 |
1.2842 |
0.0000 |
| H7 |
-0.4462 |
1.9416 |
0.8906 |
|
-0.5971 |
1.9006 |
0.8906 |
| H8 |
-0.4462 |
1.9416 |
-0.8906 |
|
-0.5971 |
1.9006 |
-0.8906 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5024 |
1.7954 |
1.3436 |
1.3436 |
2.1149 |
2.1378 |
2.1378 |
| C2 |
1.5024 |
| 2.7378 |
2.3457 |
2.3457 |
1.0926 |
1.0899 |
1.0899 |
| Cl3 |
1.7954 |
2.7378 |
| 2.5497 |
2.5497 |
3.6913 |
2.9377 |
2.9377 |
| F4 |
1.3436 |
2.3457 |
2.5497 |
| 2.1657 |
2.5934 |
2.6242 |
3.2778 |
| F5 |
1.3436 |
2.3457 |
2.5497 |
2.1657 |
| 2.5934 |
3.2778 |
2.6242 |
| H6 |
2.1149 |
1.0926 |
3.6913 |
2.5934 |
2.5934 |
| 1.7818 |
1.7818 |
| H7 |
2.1378 |
1.0899 |
2.9377 |
2.6242 |
3.2778 |
1.7818 |
| 1.7811 |
| H8 |
2.1378 |
1.0899 |
2.9377 |
3.2778 |
2.6242 |
1.7818 |
1.7811 |
|
Maximum atom distance is 3.6913Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.927 |
|
C2 |
C1 |
F4 |
110.897 |
|
C2 |
C1 |
F5 |
110.897 |
|
Cl3 |
C1 |
F4 |
107.763 |
|
Cl3 |
C1 |
F5 |
107.763 |
|
F4 |
C1 |
F5 |
107.404 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.131 |
|
C1 |
C2 |
H7 |
110.095 |
|
C1 |
C2 |
H8 |
110.095 |
|
H6 |
C2 |
H7 |
109.452 |
|
H6 |
C2 |
H8 |
109.452 |
|
H7 |
C2 |
H8 |
109.593 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.