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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 CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H INChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N
CCSD=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4010 |
-0.2265 |
0.0000 |
|
0.0130 |
0.4008 |
-0.2265 |
| C2 |
-0.3616 |
1.0926 |
0.0000 |
|
-0.0117 |
-0.3614 |
1.0926 |
| H3 |
1.4790 |
-0.0525 |
0.0000 |
|
0.0479 |
1.4782 |
-0.0525 |
| H4 |
-1.4395 |
0.9187 |
0.0000 |
|
-0.0467 |
-1.4388 |
0.9187 |
| Cl5 |
-0.0053 |
-1.1361 |
1.4655 |
|
1.4646 |
-0.0528 |
-1.1361 |
| Cl6 |
-0.0053 |
-1.1361 |
-1.4655 |
|
-1.4649 |
0.0422 |
-1.1361 |
| F7 |
-0.0053 |
1.8091 |
1.0970 |
|
1.0963 |
-0.0409 |
1.8091 |
| F8 |
-0.0053 |
1.8091 |
-1.0970 |
|
-1.0966 |
0.0302 |
1.8091 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5236 |
1.0919 |
2.1677 |
1.7721 |
1.7721 |
2.3478 |
2.3478 |
| C2 |
1.5236 |
| 2.1677 |
1.0919 |
2.6911 |
2.6911 |
1.3578 |
1.3578 |
| H3 |
1.0919 |
2.1677 |
| 3.0759 |
2.3506 |
2.3506 |
2.6215 |
2.6215 |
| H4 |
2.1677 |
1.0919 |
3.0759 |
| 2.9029 |
2.9029 |
2.0133 |
2.0133 |
| Cl5 |
1.7721 |
2.6911 |
2.3506 |
2.9029 |
| 2.9311 |
2.9682 |
3.9040 |
| Cl6 |
1.7721 |
2.6911 |
2.3506 |
2.9029 |
2.9311 |
| 3.9040 |
2.9682 |
| F7 |
2.3478 |
1.3578 |
2.6215 |
2.0133 |
2.9682 |
3.9040 |
| 2.1940 |
| F8 |
2.3478 |
1.3578 |
2.6215 |
2.0133 |
3.9040 |
2.9682 |
2.1940 |
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Maximum atom distance is 3.9040Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.998 |
|
C1 |
C2 |
F8 |
108.998 |
|
C2 |
C1 |
Cl5 |
109.246 |
|
C2 |
C1 |
Cl6 |
109.246 |
|
Cl5 |
C1 |
Cl6 |
111.586 |
|
F7 |
C2 |
F8 |
107.783 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
110.866 |
|
C2 |
C1 |
H3 |
110.866 |
|
H3 |
C1 |
Cl5 |
107.947 |
|
H3 |
C1 |
Cl6 |
107.947 |
|
H4 |
C2 |
F7 |
110.064 |
|
H4 |
C2 |
F8 |
110.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.