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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
BLYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2153 |
0.7426 |
0.4034 |
|
0.4423 |
-0.1162 |
0.7426 |
| C2 |
0.2153 |
-0.7426 |
0.4034 |
|
0.3427 |
0.3027 |
-0.7426 |
| H3 |
-1.3046 |
0.8538 |
0.3107 |
|
0.6038 |
-1.1975 |
0.8538 |
| H4 |
1.3046 |
-0.8538 |
0.3107 |
|
0.0007 |
1.3411 |
-0.8538 |
| F5 |
0.2153 |
1.2994 |
1.5731 |
|
1.4807 |
0.5731 |
1.2994 |
| F6 |
-0.2153 |
-1.2994 |
1.5731 |
|
1.5803 |
0.1541 |
-1.2994 |
| Cl7 |
0.5422 |
1.6250 |
-0.9935 |
|
-1.0919 |
0.2979 |
1.6250 |
| Cl8 |
-0.5422 |
-1.6250 |
-0.9935 |
|
-0.8412 |
-0.7572 |
-1.6250 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5465 |
1.0989 |
2.2063 |
1.3651 |
2.3533 |
1.8176 |
2.7684 |
| C2 |
1.5465 |
| 2.2063 |
1.0989 |
2.3533 |
1.3651 |
2.7684 |
1.8176 |
| H3 |
1.0989 |
2.2063 |
| 3.1184 |
2.0255 |
2.7234 |
2.3888 |
2.9029 |
| H4 |
2.2063 |
1.0989 |
3.1184 |
| 2.7234 |
2.0255 |
2.9029 |
2.3888 |
| F5 |
1.3651 |
2.3533 |
2.0255 |
2.7234 |
| 2.6343 |
2.6077 |
3.9640 |
| F6 |
2.3533 |
1.3651 |
2.7234 |
2.0255 |
2.6343 |
| 3.9640 |
2.6077 |
| Cl7 |
1.8176 |
2.7684 |
2.3888 |
2.9029 |
2.6077 |
3.9640 |
| 3.4262 |
| Cl8 |
2.7684 |
1.8176 |
2.9029 |
2.3888 |
3.9640 |
2.6077 |
3.4262 |
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Maximum atom distance is 3.9640Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.692 |
|
C1 |
C2 |
Cl8 |
110.499 |
|
C2 |
C1 |
F5 |
107.692 |
|
C2 |
C1 |
Cl7 |
110.499 |
|
F5 |
C1 |
Cl7 |
109.210 |
|
F6 |
C2 |
Cl8 |
109.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.914 |
|
C2 |
C1 |
H3 |
111.914 |
|
H3 |
C1 |
F5 |
110.104 |
|
H3 |
C1 |
Cl7 |
107.408 |
|
H4 |
C2 |
F6 |
110.104 |
|
H4 |
C2 |
Cl8 |
107.408 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.