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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3562 |
0.0186 |
0.0000 |
|
-0.3566 |
-0.0076 |
0.0000 |
| C2 |
-0.8287 |
1.4476 |
0.0000 |
|
-0.9327 |
1.3829 |
0.0000 |
| Cl3 |
1.4627 |
-0.1296 |
0.0000 |
|
1.4682 |
-0.0219 |
0.0000 |
| F4 |
-0.8287 |
-0.6641 |
1.1029 |
|
-0.7777 |
-0.7231 |
1.1029 |
| F5 |
-0.8287 |
-0.6641 |
-1.1029 |
|
-0.7777 |
-0.7231 |
-1.1029 |
| H6 |
-1.9094 |
1.4563 |
0.0000 |
|
-2.0112 |
1.3122 |
0.0000 |
| H7 |
-0.4649 |
1.9519 |
0.8815 |
|
-0.6070 |
1.9125 |
0.8815 |
| H8 |
-0.4649 |
1.9519 |
-0.8815 |
|
-0.6070 |
1.9125 |
-0.8815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5051 |
1.8249 |
1.3804 |
1.3804 |
2.1165 |
2.1275 |
2.1275 |
| C2 |
1.5051 |
| 2.7817 |
2.3823 |
2.3823 |
1.0808 |
1.0787 |
1.0787 |
| Cl3 |
1.8249 |
2.7817 |
| 2.5985 |
2.5985 |
3.7264 |
2.9707 |
2.9707 |
| F4 |
1.3804 |
2.3823 |
2.5985 |
| 2.2057 |
2.6231 |
2.6504 |
3.3035 |
| F5 |
1.3804 |
2.3823 |
2.5985 |
2.2057 |
| 2.6231 |
3.3035 |
2.6504 |
| H6 |
2.1165 |
1.0808 |
3.7264 |
2.6231 |
2.6231 |
| 1.7633 |
1.7633 |
| H7 |
2.1275 |
1.0787 |
2.9707 |
2.6504 |
3.3035 |
1.7633 |
| 1.7629 |
| H8 |
2.1275 |
1.0787 |
2.9707 |
3.3035 |
2.6504 |
1.7633 |
1.7629 |
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Maximum atom distance is 3.7264Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
112.955 |
|
C2 |
C1 |
F4 |
111.228 |
|
C2 |
C1 |
F5 |
111.228 |
|
Cl3 |
C1 |
F4 |
107.517 |
|
Cl3 |
C1 |
F5 |
107.517 |
|
F4 |
C1 |
F5 |
106.055 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.759 |
|
C1 |
C2 |
H7 |
109.754 |
|
C1 |
C2 |
H8 |
109.754 |
|
H6 |
C2 |
H7 |
109.478 |
|
H6 |
C2 |
H8 |
109.478 |
|
H7 |
C2 |
H8 |
109.602 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.