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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
BLYP/aug-cc-pVDZ
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.7708 |
|
-0.5873 |
0.2975 |
-0.4009 |
| C2 |
0.0000 |
0.0000 |
0.7708 |
|
0.5873 |
-0.2975 |
0.4009 |
| H3 |
1.0177 |
0.0000 |
-1.1931 |
|
-1.0846 |
1.1252 |
0.1298 |
| H4 |
-1.0177 |
0.0000 |
1.1931 |
|
1.0846 |
-1.1252 |
-0.1298 |
| F5 |
-0.6870 |
-1.1184 |
-1.2247 |
|
-0.1164 |
0.7526 |
-1.6257 |
| F6 |
0.6870 |
1.1184 |
1.2247 |
|
0.1164 |
-0.7526 |
1.6257 |
| Cl7 |
-0.8526 |
1.4935 |
-1.3808 |
|
-1.8373 |
-0.9970 |
-0.7031 |
| Cl8 |
0.8526 |
-1.4935 |
1.3808 |
|
1.8373 |
0.9970 |
0.7031 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5415 |
1.1019 |
2.2119 |
1.3889 |
2.3884 |
1.8247 |
2.7544 |
| C2 |
1.5415 |
| 2.2119 |
1.1019 |
2.3884 |
1.3889 |
2.7544 |
1.8247 |
| H3 |
1.1019 |
2.2119 |
| 3.1364 |
2.0391 |
2.6844 |
2.4008 |
2.9804 |
| H4 |
2.2119 |
1.1019 |
3.1364 |
| 2.6844 |
2.0391 |
2.9804 |
2.4008 |
| F5 |
1.3889 |
2.3884 |
2.0391 |
2.6844 |
| 3.5904 |
2.6218 |
3.0495 |
| F6 |
2.3884 |
1.3889 |
2.6844 |
2.0391 |
3.5904 |
| 3.0495 |
2.6218 |
| Cl7 |
1.8247 |
2.7544 |
2.4008 |
2.9804 |
2.6218 |
3.0495 |
| 4.4109 |
| Cl8 |
2.7544 |
1.8247 |
2.9804 |
2.4008 |
3.0495 |
2.6218 |
4.4109 |
|
Maximum atom distance is 4.4109Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.077 |
|
C1 |
C2 |
Cl8 |
109.532 |
|
C2 |
C1 |
F5 |
109.077 |
|
C2 |
C1 |
Cl7 |
109.532 |
|
F5 |
C1 |
Cl7 |
108.585 |
|
F6 |
C2 |
Cl8 |
108.585 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
112.539 |
|
C2 |
C1 |
H3 |
112.539 |
|
H3 |
C1 |
F5 |
109.364 |
|
H3 |
C1 |
Cl7 |
107.663 |
|
H4 |
C2 |
F6 |
109.364 |
|
H4 |
C2 |
Cl8 |
107.663 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.