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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
CCD/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2260 |
0.7321 |
0.3960 |
|
0.4342 |
-0.1393 |
0.7321 |
| C2 |
0.2260 |
-0.7321 |
0.3960 |
|
0.3408 |
0.3030 |
-0.7321 |
| H3 |
-1.3201 |
0.8202 |
0.3512 |
|
0.6163 |
-1.2191 |
0.8202 |
| H4 |
1.3201 |
-0.8202 |
0.3512 |
|
0.0708 |
1.3642 |
-0.8202 |
| F5 |
0.2260 |
1.3085 |
1.5591 |
|
1.4787 |
0.5433 |
1.3085 |
| F6 |
-0.2260 |
-1.3085 |
1.5591 |
|
1.5721 |
0.1010 |
-1.3085 |
| Cl7 |
0.4778 |
1.6063 |
-0.9858 |
|
-1.0633 |
0.2638 |
1.6063 |
| Cl8 |
-0.4778 |
-1.6063 |
-0.9858 |
|
-0.8658 |
-0.6711 |
-1.6063 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5325 |
1.0986 |
2.1914 |
1.3745 |
2.3488 |
1.7802 |
2.7279 |
| C2 |
1.5325 |
| 2.1914 |
1.0986 |
2.3488 |
1.3745 |
2.7279 |
1.7802 |
| H3 |
1.0986 |
2.1914 |
| 3.1084 |
2.0219 |
2.6810 |
2.3744 |
2.8957 |
| H4 |
2.1914 |
1.0986 |
3.1084 |
| 2.6810 |
2.0219 |
2.8957 |
2.3744 |
| F5 |
1.3745 |
2.3488 |
2.0219 |
2.6810 |
| 2.6558 |
2.5746 |
3.9330 |
| F6 |
2.3488 |
1.3745 |
2.6810 |
2.0219 |
2.6558 |
| 3.9330 |
2.5746 |
| Cl7 |
1.7802 |
2.7279 |
2.3744 |
2.8957 |
2.5746 |
3.9330 |
| 3.3518 |
| Cl8 |
2.7279 |
1.7802 |
2.8957 |
2.3744 |
3.9330 |
2.5746 |
3.3518 |
|
Maximum atom distance is 3.9330Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.679 |
|
C1 |
C2 |
Cl8 |
110.648 |
|
C2 |
C1 |
F5 |
107.679 |
|
C2 |
C1 |
Cl7 |
110.648 |
|
F5 |
C1 |
Cl7 |
108.717 |
|
F6 |
C2 |
Cl8 |
108.717 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.740 |
|
C2 |
C1 |
H3 |
111.740 |
|
H3 |
C1 |
F5 |
109.175 |
|
H3 |
C1 |
Cl7 |
108.824 |
|
H4 |
C2 |
F6 |
109.175 |
|
H4 |
C2 |
Cl8 |
108.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.