|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4015 |
-0.2269 |
0.0000 |
|
0.0127 |
0.4013 |
-0.2269 |
| C2 |
-0.3620 |
1.0936 |
0.0000 |
|
-0.0114 |
-0.3618 |
1.0936 |
| H3 |
1.4797 |
-0.0534 |
0.0000 |
|
0.0468 |
1.4790 |
-0.0534 |
| H4 |
-1.4403 |
0.9201 |
0.0000 |
|
-0.0456 |
-1.4396 |
0.9201 |
| Cl5 |
-0.0053 |
-1.1372 |
1.4670 |
|
1.4661 |
-0.0517 |
-1.1372 |
| Cl6 |
-0.0053 |
-1.1372 |
-1.4670 |
|
-1.4664 |
0.0411 |
-1.1372 |
| F7 |
-0.0053 |
1.8111 |
1.0982 |
|
1.0974 |
-0.0400 |
1.8111 |
| F8 |
-0.0053 |
1.8111 |
-1.0982 |
|
-1.0978 |
0.0294 |
1.8111 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5253 |
1.0922 |
2.1697 |
1.7737 |
1.7737 |
2.3505 |
2.3505 |
| C2 |
1.5253 |
| 2.1697 |
1.0922 |
2.6937 |
2.6937 |
1.3594 |
1.3594 |
| H3 |
1.0922 |
2.1697 |
| 3.0780 |
2.3520 |
2.3520 |
2.6244 |
2.6244 |
| H4 |
2.1697 |
1.0922 |
3.0780 |
| 2.9058 |
2.9058 |
2.0147 |
2.0147 |
| Cl5 |
1.7737 |
2.6937 |
2.3520 |
2.9058 |
| 2.9340 |
2.9713 |
3.9080 |
| Cl6 |
1.7737 |
2.6937 |
2.3520 |
2.9058 |
2.9340 |
| 3.9080 |
2.9713 |
| F7 |
2.3505 |
1.3594 |
2.6244 |
2.0147 |
2.9713 |
3.9080 |
| 2.1963 |
| F8 |
2.3505 |
1.3594 |
2.6244 |
2.0147 |
3.9080 |
2.9713 |
2.1963 |
|
Maximum atom distance is 3.9080Å
between atoms Cl5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
109.002 |
|
C1 |
C2 |
F8 |
109.002 |
|
C2 |
C1 |
Cl5 |
109.239 |
|
C2 |
C1 |
Cl6 |
109.239 |
|
Cl5 |
C1 |
Cl6 |
111.594 |
|
F7 |
C2 |
F8 |
107.767 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
110.894 |
|
C2 |
C1 |
H3 |
110.894 |
|
H3 |
C1 |
Cl5 |
107.936 |
|
H3 |
C1 |
Cl6 |
107.936 |
|
H4 |
C2 |
F7 |
110.054 |
|
H4 |
C2 |
F8 |
110.054 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.