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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 CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)
1AG CI
1910171554
InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H/t1-,2+ INChIKey=IDSKMUOSMAUASS-XIXRPRMCSA-N
HF/aug-cc-pVTZ
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.7607 |
|
-0.5851 |
0.3002 |
-0.3823 |
| C2 |
0.0000 |
0.0000 |
0.7607 |
|
0.5851 |
-0.3002 |
0.3823 |
| H3 |
1.0020 |
0.0000 |
-1.1527 |
|
-1.1200 |
1.0154 |
0.2179 |
| H4 |
-1.0020 |
0.0000 |
1.1527 |
|
1.1200 |
-1.0154 |
-0.2179 |
| F5 |
-0.6597 |
-1.0699 |
-1.1992 |
|
-0.1321 |
0.8842 |
-1.4895 |
| F6 |
0.6597 |
1.0699 |
1.1992 |
|
0.1321 |
-0.8842 |
1.4895 |
| Cl7 |
-0.8146 |
1.4569 |
-1.3590 |
|
-1.7227 |
-0.9812 |
-0.8382 |
| Cl8 |
0.8146 |
-1.4569 |
1.3590 |
|
1.7227 |
0.9812 |
0.8382 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5214 |
1.0760 |
2.1599 |
1.3313 |
2.3283 |
1.7732 |
2.6980 |
| C2 |
1.5214 |
| 2.1599 |
1.0760 |
2.3283 |
1.3313 |
2.6980 |
1.7732 |
| H3 |
1.0760 |
2.1599 |
| 3.0548 |
1.9770 |
2.6064 |
2.3378 |
2.9097 |
| H4 |
2.1599 |
1.0760 |
3.0548 |
| 2.6064 |
1.9770 |
2.9097 |
2.3378 |
| F5 |
1.3313 |
2.3283 |
1.9770 |
2.6064 |
| 3.4745 |
2.5366 |
2.9779 |
| F6 |
2.3283 |
1.3313 |
2.6064 |
1.9770 |
3.4745 |
| 2.9779 |
2.5366 |
| Cl7 |
1.7732 |
2.6980 |
2.3378 |
2.9097 |
2.5366 |
2.9779 |
| 4.3049 |
| Cl8 |
2.6980 |
1.7732 |
2.9097 |
2.3378 |
2.9779 |
2.5366 |
4.3049 |
|
Maximum atom distance is 4.3049Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.230 |
|
C1 |
C2 |
Cl8 |
109.720 |
|
C2 |
C1 |
F5 |
109.230 |
|
C2 |
C1 |
Cl7 |
109.720 |
|
F5 |
C1 |
Cl7 |
108.757 |
|
F6 |
C2 |
Cl8 |
108.757 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.368 |
|
C2 |
C1 |
H3 |
111.368 |
|
H3 |
C1 |
F5 |
109.968 |
|
H3 |
C1 |
Cl7 |
107.751 |
|
H4 |
C2 |
F6 |
109.968 |
|
H4 |
C2 |
Cl8 |
107.751 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.