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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 CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)
1A C2
1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2-/m1/s1 INChIKey=IDSKMUOSMAUASS-JCYAYHJZSA-N
B97D3/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2213 |
0.7367 |
0.4024 |
|
0.4426 |
-0.1225 |
0.7367 |
| C2 |
0.2213 |
-0.7367 |
0.4024 |
|
0.3405 |
0.3081 |
-0.7367 |
| H3 |
-1.3083 |
0.8301 |
0.3491 |
|
0.6415 |
-1.1925 |
0.8301 |
| H4 |
1.3083 |
-0.8301 |
0.3491 |
|
0.0378 |
1.3536 |
-0.8301 |
| F5 |
0.2213 |
1.3159 |
1.5616 |
|
1.4684 |
0.5756 |
1.3159 |
| F6 |
-0.2213 |
-1.3159 |
1.5616 |
|
1.5705 |
0.1450 |
-1.3159 |
| Cl7 |
0.4840 |
1.6005 |
-0.9893 |
|
-1.0743 |
0.2427 |
1.6005 |
| Cl8 |
-0.4840 |
-1.6005 |
-0.9893 |
|
-0.8509 |
-0.6991 |
-1.6005 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5384 |
1.0924 |
2.1903 |
1.3694 |
2.3573 |
1.7833 |
2.7328 |
| C2 |
1.5384 |
| 2.1903 |
1.0924 |
2.3573 |
1.3694 |
2.7328 |
1.7833 |
| H3 |
1.0924 |
2.1903 |
| 3.0990 |
2.0114 |
2.6940 |
2.3658 |
2.8946 |
| H4 |
2.1903 |
1.0924 |
3.0990 |
| 2.6940 |
2.0114 |
2.8946 |
2.3658 |
| F5 |
1.3694 |
2.3573 |
2.0114 |
2.6940 |
| 2.6688 |
2.5801 |
3.9382 |
| F6 |
2.3573 |
1.3694 |
2.6940 |
2.0114 |
2.6688 |
| 3.9382 |
2.5801 |
| Cl7 |
1.7833 |
2.7328 |
2.3658 |
2.8946 |
2.5801 |
3.9382 |
| 3.3441 |
| Cl8 |
2.7328 |
1.7833 |
2.8946 |
2.3658 |
3.9382 |
2.5801 |
3.3441 |
|
Maximum atom distance is 3.9382Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.189 |
|
C1 |
C2 |
Cl8 |
110.496 |
|
C2 |
C1 |
F5 |
108.189 |
|
C2 |
C1 |
Cl7 |
110.496 |
|
F5 |
C1 |
Cl7 |
109.145 |
|
F6 |
C2 |
Cl8 |
109.145 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.605 |
|
C2 |
C1 |
H3 |
111.605 |
|
H3 |
C1 |
F5 |
109.067 |
|
H3 |
C1 |
Cl7 |
108.303 |
|
H4 |
C2 |
F6 |
109.067 |
|
H4 |
C2 |
Cl8 |
108.303 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.