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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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N
M06-2X/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4209 |
-0.1943 |
0.0000 |
|
0.0137 |
0.4207 |
-0.1943 |
| C2 |
-0.3711 |
1.1005 |
0.0000 |
|
-0.0121 |
-0.3709 |
1.1005 |
| H3 |
1.4909 |
-0.0059 |
0.0000 |
|
0.0485 |
1.4901 |
-0.0059 |
| H4 |
-1.4410 |
0.9121 |
0.0000 |
|
-0.0468 |
-1.4402 |
0.9121 |
| Cl5 |
-0.0067 |
-1.1489 |
1.5083 |
|
1.5073 |
-0.0557 |
-1.1489 |
| Cl6 |
-0.0067 |
-1.1489 |
-1.5083 |
|
-1.5077 |
0.0423 |
-1.1489 |
| F7 |
-0.0067 |
1.8178 |
1.1231 |
|
1.1223 |
-0.0432 |
1.8178 |
| F8 |
-0.0067 |
1.8178 |
-1.1231 |
|
-1.1227 |
0.0298 |
1.8178 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5177 |
1.0864 |
2.1659 |
1.8355 |
1.8355 |
2.3436 |
2.3436 |
| C2 |
1.5177 |
| 2.1659 |
1.0864 |
2.7326 |
2.7326 |
1.3815 |
1.3815 |
| H3 |
1.0864 |
2.1659 |
| 3.0723 |
2.4133 |
2.4133 |
2.6134 |
2.6134 |
| H4 |
2.1659 |
1.0864 |
3.0723 |
| 2.9292 |
2.9292 |
2.0344 |
2.0344 |
| Cl5 |
1.8355 |
2.7326 |
2.4133 |
2.9292 |
| 3.0166 |
2.9916 |
3.9655 |
| Cl6 |
1.8355 |
2.7326 |
2.4133 |
2.9292 |
3.0166 |
| 3.9655 |
2.9916 |
| F7 |
2.3436 |
1.3815 |
2.6134 |
2.0344 |
2.9916 |
3.9655 |
| 2.2462 |
| F8 |
2.3436 |
1.3815 |
2.6134 |
2.0344 |
3.9655 |
2.9916 |
2.2462 |
|
Maximum atom distance is 3.9655Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
107.776 |
|
C1 |
C2 |
F8 |
107.776 |
|
C2 |
C1 |
Cl5 |
108.790 |
|
C2 |
C1 |
Cl6 |
108.790 |
|
Cl5 |
C1 |
Cl6 |
110.513 |
|
F7 |
C2 |
F8 |
108.768 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.472 |
|
C2 |
C1 |
H3 |
111.472 |
|
H3 |
C1 |
Cl5 |
108.640 |
|
H3 |
C1 |
Cl6 |
108.640 |
|
H4 |
C2 |
F7 |
110.471 |
|
H4 |
C2 |
F8 |
110.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.