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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
MP2/6-311G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2244 |
0.7279 |
0.3951 |
|
0.4356 |
-0.1291 |
0.7279 |
C2 |
0.2244 |
-0.7279 |
0.3951 |
|
0.3339 |
0.3081 |
-0.7279 |
H3 |
-1.3114 |
0.8031 |
0.3610 |
|
0.6488 |
-1.1954 |
0.8031 |
H4 |
1.3114 |
-0.8031 |
0.3610 |
|
0.0545 |
1.3591 |
-0.8031 |
F5 |
0.2244 |
1.2926 |
1.5514 |
|
1.4602 |
0.5702 |
1.2926 |
F6 |
-0.2244 |
-1.2926 |
1.5514 |
|
1.5619 |
0.1330 |
-1.2926 |
Cl7 |
0.4543 |
1.5958 |
-0.9820 |
|
-1.0594 |
0.2200 |
1.5958 |
Cl8 |
-0.4543 |
-1.5958 |
-0.9820 |
|
-0.8535 |
-0.6651 |
-1.5958 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
C1 |
|
1.5235 |
1.0900 |
2.1689 |
1.3629 |
2.3281 |
1.7636 |
2.7109 |
C2 |
1.5235 |
| 2.1689 |
1.0900 |
2.3281 |
1.3629 |
2.7109 |
1.7636 |
H3 |
1.0900 |
2.1689 |
| 3.0755 |
2.0038 |
2.6440 |
2.3558 |
2.8797 |
H4 |
2.1689 |
1.0900 |
3.0755 |
| 2.6440 |
2.0038 |
2.8797 |
2.3558 |
F5 |
1.3629 |
2.3281 |
2.0038 |
2.6440 |
| 2.6239 |
2.5619 |
3.9015 |
F6 |
2.3281 |
1.3629 |
2.6440 |
2.0038 |
2.6239 |
| 3.9015 |
2.5619 |
Cl7 |
1.7636 |
2.7109 |
2.3558 |
2.8797 |
2.5619 |
3.9015 |
| 3.3184 |
Cl8 |
2.7109 |
1.7636 |
2.8797 |
2.3558 |
3.9015 |
2.5619 |
3.3184 |
|
Maximum atom distance is 3.9015Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
107.390 |
|
C1 |
C2 |
Cl8 |
110.906 |
C2 |
C1 |
F5 |
107.390 |
|
C2 |
C1 |
Cl7 |
110.906 |
F5 |
C1 |
Cl7 |
109.382 |
|
F6 |
C2 |
Cl8 |
109.382 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
111.081 |
|
C2 |
C1 |
H3 |
111.081 |
H3 |
C1 |
F5 |
109.046 |
|
H3 |
C1 |
Cl7 |
108.995 |
H4 |
C2 |
F6 |
109.046 |
|
H4 |
C2 |
Cl8 |
108.995 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.