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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3531 |
-0.0017 |
0.0000 |
|
-0.3519 |
-0.0292 |
0.0000 |
| C2 |
-0.8118 |
1.4330 |
0.0000 |
|
-0.9210 |
1.3654 |
0.0000 |
| Cl3 |
1.4347 |
-0.1301 |
0.0000 |
|
1.4404 |
-0.0179 |
0.0000 |
| F4 |
-0.8118 |
-0.6496 |
1.0800 |
|
-0.7588 |
-0.7108 |
1.0800 |
| F5 |
-0.8118 |
-0.6496 |
-1.0800 |
|
-0.7588 |
-0.7108 |
-1.0800 |
| H6 |
-1.9010 |
1.4396 |
0.0000 |
|
-2.0073 |
1.2872 |
0.0000 |
| H7 |
-0.4428 |
1.9382 |
0.8883 |
|
-0.5924 |
1.8979 |
0.8883 |
| H8 |
-0.4428 |
1.9382 |
-0.8883 |
|
-0.5924 |
1.8979 |
-0.8883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5063 |
1.7923 |
1.3403 |
1.3403 |
2.1150 |
2.1356 |
2.1356 |
| C2 |
1.5063 |
| 2.7368 |
2.3459 |
2.3459 |
1.0891 |
1.0865 |
1.0865 |
| Cl3 |
1.7923 |
2.7368 |
| 2.5462 |
2.5462 |
3.6865 |
2.9312 |
2.9312 |
| F4 |
1.3403 |
2.3459 |
2.5462 |
| 2.1599 |
2.5917 |
2.6210 |
3.2722 |
| F5 |
1.3403 |
2.3459 |
2.5462 |
2.1599 |
| 2.5917 |
3.2722 |
2.6210 |
| H6 |
2.1150 |
1.0891 |
3.6865 |
2.5917 |
2.5917 |
| 1.7787 |
1.7787 |
| H7 |
2.1356 |
1.0865 |
2.9312 |
2.6210 |
3.2722 |
1.7787 |
| 1.7766 |
| H8 |
2.1356 |
1.0865 |
2.9312 |
3.2722 |
2.6210 |
1.7787 |
1.7766 |
|
Maximum atom distance is 3.6865Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
111.838 |
|
C2 |
C1 |
F4 |
110.863 |
|
C2 |
C1 |
F5 |
110.863 |
|
Cl3 |
C1 |
F4 |
107.867 |
|
Cl3 |
C1 |
F5 |
107.867 |
|
F4 |
C1 |
F5 |
107.364 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.079 |
|
C1 |
C2 |
H7 |
109.845 |
|
C1 |
C2 |
H8 |
109.845 |
|
H6 |
C2 |
H7 |
109.683 |
|
H6 |
C2 |
H8 |
109.683 |
|
H7 |
C2 |
H8 |
109.683 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.