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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
LSDA/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2254 |
0.7232 |
0.3987 |
|
0.4404 |
-0.1259 |
0.7232 |
| C2 |
0.2254 |
-0.7232 |
0.3987 |
|
0.3349 |
0.3125 |
-0.7232 |
| H3 |
-1.3272 |
0.7991 |
0.3616 |
|
0.6621 |
-1.2057 |
0.7991 |
| H4 |
1.3272 |
-0.7991 |
0.3616 |
|
0.0410 |
1.3750 |
-0.7991 |
| F5 |
0.2254 |
1.2864 |
1.5496 |
|
1.4538 |
0.5818 |
1.2864 |
| F6 |
-0.2254 |
-1.2864 |
1.5496 |
|
1.5593 |
0.1434 |
-1.2864 |
| Cl7 |
0.4533 |
1.5840 |
-0.9824 |
|
-1.0612 |
0.2109 |
1.5840 |
| Cl8 |
-0.4533 |
-1.5840 |
-0.9824 |
|
-0.8490 |
-0.6706 |
-1.5840 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
Cl7 |
Cl8 |
| C1 |
|
1.5151 |
1.1050 |
2.1747 |
1.3583 |
2.3158 |
1.7633 |
2.6987 |
| C2 |
1.5151 |
| 2.1747 |
1.1050 |
2.3158 |
1.3583 |
2.6987 |
1.7633 |
| H3 |
1.1050 |
2.1747 |
| 3.0984 |
2.0148 |
2.6409 |
2.3649 |
2.8721 |
| H4 |
2.1747 |
1.1050 |
3.0984 |
| 2.6409 |
2.0148 |
2.8721 |
2.3649 |
| F5 |
1.3583 |
2.3158 |
2.0148 |
2.6409 |
| 2.6120 |
2.5596 |
3.8872 |
| F6 |
2.3158 |
1.3583 |
2.6409 |
2.0148 |
2.6120 |
| 3.8872 |
2.5596 |
| Cl7 |
1.7633 |
2.6987 |
2.3649 |
2.8721 |
2.5596 |
3.8872 |
| 3.2952 |
| Cl8 |
2.6987 |
1.7633 |
2.8721 |
2.3649 |
3.8872 |
2.5596 |
3.2952 |
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Maximum atom distance is 3.8872Å
between atoms F5 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
107.281 |
|
C1 |
C2 |
Cl8 |
110.580 |
|
C2 |
C1 |
F5 |
107.281 |
|
C2 |
C1 |
Cl7 |
110.580 |
|
F5 |
C1 |
Cl7 |
109.480 |
|
F6 |
C2 |
Cl8 |
109.480 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.238 |
|
C2 |
C1 |
H3 |
111.238 |
|
H3 |
C1 |
F5 |
109.327 |
|
H3 |
C1 |
Cl7 |
108.905 |
|
H4 |
C2 |
F6 |
109.327 |
|
H4 |
C2 |
Cl8 |
108.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.