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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
mPW1PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4012 |
-0.2228 |
0.0000 |
|
0.0129 |
0.4010 |
-0.2228 |
| C2 |
-0.3712 |
1.0937 |
0.0000 |
|
-0.0119 |
-0.3710 |
1.0937 |
| H3 |
1.4729 |
-0.0326 |
0.0000 |
|
0.0473 |
1.4722 |
-0.0326 |
| H4 |
-1.4429 |
0.9036 |
0.0000 |
|
-0.0463 |
-1.4421 |
0.9036 |
| Cl5 |
-0.0040 |
-1.1365 |
1.4742 |
|
1.4733 |
-0.0514 |
-1.1365 |
| Cl6 |
-0.0040 |
-1.1365 |
-1.4742 |
|
-1.4736 |
0.0433 |
-1.1365 |
| F7 |
-0.0040 |
1.8081 |
1.1235 |
|
1.1228 |
-0.0401 |
1.8081 |
| F8 |
-0.0040 |
1.8081 |
-1.1235 |
|
-1.1231 |
0.0320 |
1.8081 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5263 |
1.0884 |
2.1608 |
1.7812 |
1.7812 |
2.3561 |
2.3561 |
| C2 |
1.5263 |
| 2.1608 |
1.0884 |
2.6985 |
2.6985 |
1.3811 |
1.3811 |
| H3 |
1.0884 |
2.1608 |
| 3.0624 |
2.3608 |
2.3608 |
2.6138 |
2.6138 |
| H4 |
2.1608 |
1.0884 |
3.0624 |
| 2.8992 |
2.8992 |
2.0373 |
2.0373 |
| Cl5 |
1.7812 |
2.6985 |
2.3608 |
2.8992 |
| 2.9485 |
2.9654 |
3.9267 |
| Cl6 |
1.7812 |
2.6985 |
2.3608 |
2.8992 |
2.9485 |
| 3.9267 |
2.9654 |
| F7 |
2.3561 |
1.3811 |
2.6138 |
2.0373 |
2.9654 |
3.9267 |
| 2.2471 |
| F8 |
2.3561 |
1.3811 |
2.6138 |
2.0373 |
3.9267 |
2.9654 |
2.2471 |
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Maximum atom distance is 3.9267Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.157 |
|
C1 |
C2 |
F8 |
108.157 |
|
C2 |
C1 |
Cl5 |
109.107 |
|
C2 |
C1 |
Cl6 |
109.107 |
|
Cl5 |
C1 |
Cl6 |
111.722 |
|
F7 |
C2 |
F8 |
108.880 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
110.339 |
|
C2 |
C1 |
H3 |
110.339 |
|
H3 |
C1 |
Cl5 |
108.279 |
|
H3 |
C1 |
Cl6 |
108.279 |
|
H4 |
C2 |
F7 |
110.615 |
|
H4 |
C2 |
F8 |
110.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.