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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
B2PLYP/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2241 |
0.7288 |
0.4005 |
|
0.6594 |
0.4005 |
-0.3828 |
| C2 |
0.2241 |
-0.7288 |
0.4005 |
|
-0.6594 |
0.4005 |
0.3828 |
| H3 |
-1.3055 |
0.8158 |
0.3552 |
|
0.5001 |
0.3552 |
-1.4559 |
| H4 |
1.3055 |
-0.8158 |
0.3552 |
|
-0.5001 |
0.3552 |
1.4559 |
| F5 |
0.2241 |
1.3030 |
1.5543 |
|
1.3200 |
1.5543 |
-0.0758 |
| F6 |
-0.2241 |
-1.3030 |
1.5543 |
|
-1.3200 |
1.5543 |
0.0758 |
| Cl7 |
0.4701 |
1.5977 |
-0.9851 |
|
1.6626 |
-0.9851 |
0.0974 |
| Cl8 |
-0.4701 |
-1.5977 |
-0.9851 |
|
-1.6626 |
-0.9851 |
-0.0974 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5248 |
1.0858 |
2.1742 |
1.3646 |
2.3366 |
1.7768 |
2.7190 |
| C2 |
1.5248 |
| 2.1742 |
1.0858 |
2.3366 |
1.3646 |
2.7190 |
1.7768 |
| H3 |
1.0858 |
2.1742 |
| 3.0788 |
2.0037 |
2.6640 |
2.3581 |
2.8843 |
| H4 |
2.1742 |
1.0858 |
3.0788 |
| 2.6640 |
2.0037 |
2.8843 |
2.3581 |
| F5 |
1.3646 |
2.3366 |
2.0037 |
2.6640 |
| 2.6443 |
2.5683 |
3.9173 |
| F6 |
2.3366 |
1.3646 |
2.6640 |
2.0037 |
2.6443 |
| 3.9173 |
2.5683 |
| Cl7 |
1.7768 |
2.7190 |
2.3581 |
2.8843 |
2.5683 |
3.9173 |
| 3.3309 |
| Cl8 |
2.7190 |
1.7768 |
2.8843 |
2.3581 |
3.9173 |
2.5683 |
3.3309 |
|
Maximum atom distance is 3.9173Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.804 |
|
C1 |
C2 |
Cl8 |
110.649 |
|
C2 |
C1 |
F5 |
107.804 |
|
C2 |
C1 |
Cl7 |
110.649 |
|
F5 |
C1 |
Cl7 |
108.983 |
|
F6 |
C2 |
Cl8 |
108.983 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.673 |
|
C2 |
C1 |
H3 |
111.673 |
|
H3 |
C1 |
F5 |
109.186 |
|
H3 |
C1 |
Cl7 |
108.503 |
|
H4 |
C2 |
F6 |
109.186 |
|
H4 |
C2 |
Cl8 |
108.503 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.